Fetching the paper…
Reading the bibliography…
We review the GPAW open-source Python package for electronic structure calculations.
Time-Dependent Correlations between Spins and Neutron Scattering in Ferromagnetic Crystals
Léon Van Hove · 1954
Earlier work this paper cites.
Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems
Ryogo Kubo · 1957
Earlier work this paper cites.
Classical Spin-Configuration Stability in the Presence of Competing Exchange Forces
T. A. Kaplan · 1959
Earlier work this paper cites.
Experimental g’ and g values of Fe, Co, Ni, and their alloys
A. J. P. Meyer and G. Asch · 1961
Earlier work this paper cites.
High-field antiferromagnetic resonance in Cr _ 2 \_{2} O _ 3 \_{3}
Simon Foner · 1963
Earlier work this paper cites.
Inhomogeneous electron gas
Pierre Hohenberg and Walter Kohn · 1964
Earlier work this paper cites.
Self-consistent equations including exchange and correlation effects
Walter Kohn and Lu Jeu Sham · 1965
Earlier work this paper cites.
Absence of Ferromagnetism or Antiferromagnetism in One- or Two-Dimensional Isotropic Heisenberg Models
N. D. Mermin and H. Wagner · 1966
Earlier work this paper cites.
The convergence of a class of double-rank minimization algorithms
C G Broyden · 1970
Earlier work this paper cites.
A new approach to variable metric algorithms
R Fletcher · 1970
Earlier work this paper cites.
A family of variable metric updates derived by variational means
D Goldfarb · 1970
Earlier work this paper cites.
Conditioning of quasi-newton methods for function minimization
D F Shanno · 1970
Earlier work this paper cites.
Virtual Orbitals in Hartree-Fock Theory
Sigeru Huzinaga and Catalina Arnau · 1970
Earlier work this paper cites.
Virtual Orbitals in Hartree–Fock Theory. II
Sigeru Huzinaga and Catalina Arnau · 1971
Earlier work this paper cites.
A local exchange-correlation potential for the spin polarized case. i
U von Barth and L. Hedin · 1972
Earlier work this paper cites.
Nonphysical sampling distributions in monte carlo free-energy estimation: Umbrella sampling
Glenn M Torrie and John P Valleau · 1977
Earlier work this paper cites.
Extensions of the tetrahedron method for evaluating spectral properties of solids
AH MacDonald, SH Vosko, and PT Coleridge · 1979
Earlier work this paper cites.
Self-interaction correction to density-functional approximations for many-electron systems
Perdew J. P. and A. Zunger · 1981
Earlier work this paper cites.
Molecular dynamics of rigid systems in cartesian coordinates a general formulation
G Ciccotti, M Ferrario, and J P Ryckaert · 1982
Earlier work this paper cites.
Density-Functional Theory for Time-Dependent Systems
Erich Runge and E. K. U. Gross · 1984
Earlier work this paper cites.
Exact differential equation for the density and ionization energy of a many-particle system
Mel Levy, John P. Perdew, and Viraht Sahni · 1984
Earlier work this paper cites.
Density functional theory and the band gap problem
John P. Perdew · 1985
Earlier work this paper cites.
Local density-functional theory of frequency-dependent linear response
E. K U Gross and Walter Kohn · 1985
Earlier work this paper cites.
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
Mark S. Hybertsen and Steven G. Louie · 1986
Earlier work this paper cites.
Energy band structure calculations for crystals with spiral magnetic structure
L. M. Sandratskii · 1986
Earlier work this paper cites.
The absolute electrode potential: an explanatory note (recommendations 1986)
Sergio Trasatti · 1986
Earlier work this paper cites.
Local spin density functional approach to the theory of exchange interactions in ferromagnetic metals and alloys
A.I. Liechtenstein, M.I. Katsnelson, V.P Antropov, and V.A. Gubanov · 1987
Earlier work this paper cites.
Optimization of wave function and geometry in the finite basis Hartree-Fock method
Martin Head-Gordon and John A. Pople · 1988
Earlier work this paper cites.
On the limited memory method for large scale optimization
D Liu and J Nocedal · 1989
Earlier work this paper cites.
Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos · 1992
Earlier work this paper cites.
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew and Yue Wang · 1992
Earlier work this paper cites.
Fractional occupations and density-functional energies and forces
M. Weinert and J. W. Davenport · 1992
Earlier work this paper cites.
Density-functional thermochemistry. iii. the role of exact exchange
Axel D Becke · 1993
Earlier work this paper cites.
Phys. Rev. B
Theory of polarization of crystalline solids · 1993
Earlier work this paper cites.
Projector augmented-wave method
P. E. Blöchl · 1994
Earlier work this paper cites.
Improved tetrahedron method for brillouin-zone integrations
Peter E. Blöchl, O. Jepsen, and O. K. Andersen · 1994
Earlier work this paper cites.
Macroscopic polarization in crystalline dielectrics: the geometric phase approach
Raffaele Resta · 1994
Earlier work this paper cites.
Self-consistent approximation to the Kohn-Sham exchange potential
Oleg Gritsenko, Robert van Leeuwen, Erik van Lenthe, and Evert Jan Baerends · 1995
Earlier work this paper cites.
Density-functional theory and strong interactions: Orbital ordering in mott-hubbard insulators
A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen · 1995
Earlier work this paper cites.
Space-time method for ab initio calculations of self-energies and dielectric response functions of solids
HN Rojas, Rex William Godby, and RJ Needs · 1995
Earlier work this paper cites.
Nonlinear optical susceptibilities of semiconductors: Results with a length-gauge analysis
Claudio Aversa and J. E. Sipe · 1995
Earlier work this paper cites.
Generalized gradient approximation made simple
John P Perdew, Kieron Burke, and Matthias Ernzerhof · 1996
Earlier work this paper cites.
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
G. Kresse and J. Furthmüller · 1996
Earlier work this paper cites.
Linear-response calculation of electron-phonon coupling parameters
Amy Y Liu and Andrew A Quong · 1996
Earlier work this paper cites.
Time-dependent local-density approximation in real time
K. Yabana and G. F. Bertsch · 1996
Earlier work this paper cites.
ScaLAPACK Users’ Guide
L. S. Blackford, J. Choi, A. Cleary, E. D’Azevedo, J. Demmel, I. Dhillon, J. Dongarra, S. Hammarling, G. Henry, A. Petitet, K. Stanley, D. Walker, and R. C. Whaley · 1997
Earlier work this paper cites.
Maximally localized generalized wannier functions for composite energy bands
Nicola Marzari and David Vanderbilt · 1997
Earlier work this paper cites.
Group Theory in Physics
J.F. Cornwell · 1997
Earlier work this paper cites.
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
Mark E Casida, Christine Jamorski, Kim C Casida, and Dennis R Salahub · 1998
Earlier work this paper cites.
Relativistic separable dual-space gaussian pseudopotentials from h to rn
C. Hartwigsen, S. Goedecker, and J. Hutter · 1998
Earlier work this paper cites.
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton · 1998
Earlier work this paper cites.
Toward chemical accuracy in the computation of NMR shieldings: The PBE0 model
Carlo Adamo and Vincenzo Barone · 1998
Earlier work this paper cites.
in ‘classical and quantum dynamics in condensed phase systems’, edited by b. j. berne, g. cicotti, and d. f. coker
H Jonsson, G Mills, and K W Jacobsen · 1998
Earlier work this paper cites.
Thermal contraction and disordering of the al(110) surface
Nicola Marzari, David Vanderbilt, Alessandro De Vita, and M. C. Payne · 1999
Earlier work this paper cites.
Mixed finite element and atomistic formulation for complex crystals
E B Tadmor, G S Smith, N Bernstein, and E Kaxiras · 1999
Earlier work this paper cites.
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
G Henkelman and H Jonsson · 1999
Earlier work this paper cites.
Global optimization of clusters, crystals, and biomolecules
D A Wales and J P K Doye · 1999
Earlier work this paper cites.
Electron localization in the insulating state
Raffaele Resta and Sandro Sorella · 1999
Earlier work this paper cites.
Improved tangent estimate in the neb method for finding minimum energy paths and saddle points
G Henkelman and H Jonsson · 2000
Earlier work this paper cites.
General and efficient algorithms for obtaining maximally localized wannier functions
Gerd Berghold, Christopher J Mundy, Aldo H Romero, Jürg Hutter, and Michele Parrinello · 2000
Earlier work this paper cites.
First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen
Peter E Blöchl · 2000
Earlier work this paper cites.
Jacob’s ladder of density functional approximations for the exchange-correlation energy
John P. Perdew and Karla Schmidt · 2001
Earlier work this paper cites.
Phonons and related crystal properties from density-functional perturbation theory
Stefano Baroni, Stefano De Gironcoli, Andrea Dal Corso, and Paolo Giannozzi · 2001
Earlier work this paper cites.
Ab initio simulation of charged slabs at constant chemical potential
A. Y. Lozovoi, A Alavi, Jorge Kohanoff, and R M Lynden-Bell · 2001
Earlier work this paper cites.
Electronic excitations: density-functional versus many-body green’s-function approaches
Giovanni Onida, Lucia Reining, and Angel Rubio · 2002
Earlier work this paper cites.
A geometric approach to direct minimization
Troy Van Voorhis and Martin Head-Gordon · 2002
Earlier work this paper cites.
Hybrid functionals based on a screened coulomb potential
Jochen Heyd, Gustavo E Scuseria, and Matthias Ernzerhof · 2003
Earlier work this paper cites.
Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
Jianmin Tao, John P. Perdew, Viktor N. Staroverov, and Gustavo E. Scuseria · 2003
Earlier work this paper cites.
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
Andreas Dreuw, Jennifer L. Weisman, and Martin Head-Gordon · 2003
Earlier work this paper cites.
Van der Waals density functional for general geometries
Max Dion, Henrik Rydberg, Elsebeth Schröder, David C Langreth, and Bengt I Lundqvist · 2004
Earlier work this paper cites.
pytest, 2004
Holger Krekel, Bruno Oliveira, Ronny Pfannschmidt, Floris Bruynooghe, Brianna Laugher, and Florian Bruhin · 2004
Earlier work this paper cites.
A long-range-corrected time-dependent density functional theory
Yoshihiro Tawada, Takao Tsuneda, Susumu Yanagisawa, Takeshi Yanai, and Kimihiko Hirao · 2004
Earlier work this paper cites.
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
Takeshi Yanai, David P Tew, and Nicholas C Handy · 2004
Earlier work this paper cites.
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
S Goedecker · 2004
Earlier work this paper cites.
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin-Bacteriochlorin and Bacteriochlorophyll-Spheroidene Complexes
Andreas Dreuw and Martin Head-Gordon · 2004
Earlier work this paper cites.
First-principles calculations for defects and impurities: Applications to iii-nitrides
Chris G Van de Walle and Jörg Neugebauer · 2004
Earlier work this paper cites.
Real-space grid implementation of the projector augmented wave method
J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen · 2005
Earlier work this paper cites.
The design and implementation of FFTW3
Matteo Frigo and Steven G. Johnson · 2005
Earlier work this paper cites.
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
Matteo Cococcioni and Stefano de Gironcoli · 2005
Earlier work this paper cites.
Bayesian Error Estimation in Density-Functional Theory
J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, and K. W. Jacobsen · 2005
Earlier work this paper cites.
Fluctuation-dissipation theorem density-functional theory
Filipp Furche and Troy Van Voorhis · 2005
Earlier work this paper cites.
Partly occupied wannier functions
Kristian S Thygesen, Lars Bruno Hansen, and Karsten Wedel Jacobsen · 2005
Earlier work this paper cites.
Partly occupied wannier functions: Construction and applications
Kristian Sommer Thygesen, Lars Bruno Hansen, and Karsten Wedel Jacobsen · 2005
Earlier work this paper cites.
Direct optimization method to study constrained systems within density-functional theory
Qin Wu and Troy Van Voorhis · 2005
Earlier work this paper cites.
Oxidation energies of transition metal oxides within the GGA + U \mathrm{GGA}+\mathrm{U} framework
Lei Wang, Thomas Maxisch, and Gerbrand Ceder · 2006
Earlier work this paper cites.
Structural relaxation made simple
Erik Bitzek, Pekka Koskinen, Franz Gahler, Michael Moseler, and Peter Gumbsch · 2006
Earlier work this paper cites.
Exact coulomb cutoff technique for supercell calculations
Carlo A. Rozzi, Daniele Varsano, Andrea Marini, Eberhard K. U. Gross, and Angel Rubio · 2006
Earlier work this paper cites.
Conical intersections and double excitations in time-dependent density functional theory
Benjamin G. Levine, Chaehyuk Ko, Jason Quenneville, and Todd J. Martínez · 2006
Earlier work this paper cites.
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
M Otani and O Sugino · 2006
Earlier work this paper cites.
Extracting electron transfer coupling elements from constrained density functional theory
Qin Wu and Troy Van Voorhis · 2006
Earlier work this paper cites.
A well-tempered density functional theory of electrons in molecules
Ester Livshits and Roi Baer · 2007
Earlier work this paper cites.
Theory of Polarization: A Modern Approach
Raffaele Resta and David Vanderbilt · 2007
Earlier work this paper cites.
Rhombohedral boron subnitride, b13n2, by x-ray powder diffraction
Oleksandr O Kurakevych and Vladimir L Solozhenko · 2007
Earlier work this paper cites.
Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
Petros Souvatzis, Olle Eriksson, MI Katsnelson, and SP Rudin · 2008
Earlier work this paper cites.
Time-dependent density-functional theory in the projector augmented-wave method
Michael Walter, Hannu Häkkinen, Lauri Lehtovaara, Martti Puska, Jussi Enkovaara, Carsten Rostgaard, and Jens Jørgen Mortensen · 2008
Earlier work this paper cites.
wannier90: A tool for obtaining maximally-localised wannier functions
Arash A Mostofi, Jonathan R Yates, Young-Su Lee, Ivo Souza, David Vanderbilt, and Nicola Marzari · 2008
Earlier work this paper cites.
Insights into Current Limitations of Density Functional Theory
Aron J. Cohen, Paula Mori-Sánchez, and Weitao Yang · 2008
Earlier work this paper cites.
Range-separation by the Yukawa potential in long-range corrected density functional theory with Gaussian-type basis functions
Yoshinobu Akinaga and Seiichiro Ten-no · 2008
Earlier work this paper cites.
Nonlinear Optics
Robert W. Boyd · 2008
Earlier work this paper cites.
Self-consistent field calculations of excited states using the maximum overlap method (mom)
Andrew T.B. Gilbert, Nicholas A. Besley, and Peter M.W. Gill · 2008
Earlier work this paper cites.
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for zno and gaas
Stephan Lany and Alex Zunger · 2008
Earlier work this paper cites.
First principles method for the calculation of zero-field splitting tensors in periodic systems
MJ Rayson and PR Briddon · 2008
Earlier work this paper cites.
Towards the computational design of solid catalysts
Jens Kehlet Nørskov, Thomas Bligaard, Jan Rossmeisl, and Claus Hviid Christensen · 2009
Earlier work this paper cites.
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
Alexandre Tkatchenko and Matthias Scheffler · 2009
Earlier work this paper cites.
Localized atomic basis set in the projector augmented wave method
A. H. Larsen, M. Vanin, J. J. Mortensen, K. S. Thygesen, and K. W. Jacobsen · 2009
Earlier work this paper cites.
Efficient implementation of a van der waals density functional: Application to double-wall carbon nanotubes
Guillermo Román-Pérez and José M. Soler · 2009
Earlier work this paper cites.
Yambo: an ab initio tool for excited state calculations
Andrea Marini, Conor Hogan, Myrta Grüning, and Daniele Varsano · 2009
Earlier work this paper cites.
Fully ab initio finite-size corrections for charged-defect supercell calculations
Christoph Freysoldt, Jörg Neugebauer, and Chris G Van de Walle · 2009
Earlier work this paper cites.
Gaussian approximation potentials: The accuracy of quantum mechanics, without the electrons
Albert P Bartók, Mike C Payne, Risi Kondor, and Gábor Csányi · 2010
Earlier work this paper cites.
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
J Enkovaara, C Rostgaard, J J Mortensen, J Chen, M Dułak, L Ferrighi, J Gavnholt, C Glinsvad, V Haikola, H A Hansen, H H Kristoffersen, M Kuisma, A H Larsen, L Lehtovaara, M Ljungberg, O Lopez-Acevedo, P G Moses, J Ojanen, T Olsen, V Petzold, N A Romero, J Stausholm-Møller, M Strange, G A Tritsaris, M Vanin, M Walter, B Hammer, H Häkkinen, G K H Madsen, R M Nieminen, J K Nørskov, M Puska, T T Rantala, J Schiøtz, K S Thygesen, and K W Jacobsen · 2010
Earlier work this paper cites.
Kohn-Sham potential with discontinuity for band gap materials
M. Kuisma, J. Ojanen, J. Enkovaara, and T. T. Rantala · 2010
Earlier work this paper cites.
Efficient band gap prediction for solids
M. K. Y. Chan and G. Ceder · 2010
Earlier work this paper cites.
Tuned Range-Separated Hybrids in Density Functional Theory
Roi Baer, Ester Livshits, and Ulrike Salzner · 2010
Cited alongside, same era.
First-principles theory of orbital magnetization
D. Ceresoli, U. Gerstmann, A. P. Seitsonen, and F. Mauri · 2010
Cited alongside, same era.
Efficient implementation of the g w approximation within the all-electron flapw method
Christoph Friedrich, Stefan Blügel, and Arno Schindlmayr · 2010
Cited alongside, same era.
Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces
Jun Yan, Jens J Mortensen, Karsten W Jacobsen, and Kristian S Thygesen · 2011
Cited alongside, same era.
First-principles study of surface plasmons on Ag(111) and H/Ag(111)
Jun Yan, Karsten W. Jacobsen, and Kristian S. Thygesen · 2011
Cited alongside, same era.
The constrained RPA method for calculating the Hubbard U from first-principles
Fundamental limitation of electrocatalytic methane conversion to methanol
Logi Arnarson, Per S. Schmidt, Mohnish Pandey, Alexander Bagger, Kristian S. Thygesen, Ifan E. L. Stephens, and Jan Rossmeisl · 2018
Later among the works it cites.
Solution structure and ultrafast vibrational relaxation of the ptpop complex revealed by δ \delta scf-qm/mm direct dynamics simulations
Gianluca Levi, Mátyás Pápai, Niels E. Henriksen, Asmus O. Dohn, and Klaus B. Møller · 2018
Later among the works it cites.
Benchmark database of transition metal surface and adsorption energies from many-body perturbation theory
Per S. Schmidt and Kristian S. Thygesen · 2018
Later among the works it cites.
Simple models for difficult electronic excitations
Giuseppe M.J. Barca, Andrew T.B. Gilbert, and Peter M.W. Gill · 2018
Later among the works it cites.
Local structure and phase transitions of KNbO 3
Yasuhiro Yoneda, Koji Ohara, and Hajime Nagata · 2018
Later among the works it cites.
alphaXiv searches the wider corpus for related work and actual follow-ups.
alphaXiv is searching for related work…
F Aryasetiawan, T Miyake, and R Sakuma · 2011
Cited alongside, same era.
Importance of complex orbitals in calculating the self-interaction corrected ground state of atoms
S. Klüpfel, P. J. Klüpfel, and H. Jónsson · 2011
Cited alongside, same era.
Simulation of surface processes
H. Jónsson · 2011
Cited alongside, same era.
Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like
Andreas Møgelhøj, André K. Kelkkanen, K. Thor Wikfeldt, Jakob Schiøtz, Jens Jørgen Mortensen, Lars G. M. Pettersson, Bengt I. Lundqvist, Karsten W. Jacobsen, Anders Nilsson, and Jens K. Nørskov · 2011
Cited alongside, same era.
Bootstrap approximation for the exchange-correlation kernel of time-dependent density-functional theory
S. Sharma, J. K. Dewhurst, A. Sanna, and E. K. U. Gross · 2011
Cited alongside, same era.
Dispersive and covalent interactions between graphene and metal surfaces from the random phase approximation
Thomas Olsen, Jun Yan, Jens J. Mortensen, and Kristian S. Thygesen · 2011
Cited alongside, same era.
Different dimensionality trends in the Landau damping of magnons in iron, cobalt, and nickel: Time-dependent density functional study
Paweł Buczek, Arthur Ernst, and Leonid M. Sandratskii · 2011
Cited alongside, same era.
First-principles calculations of point defects for quantum technologies
Cyrus E Dreyer, Audrius Alkauskas, John L Lyons, Anderson Janotti, and Chris G Van de Walle · 2018
Later among the works it cites.
Point defect engineering in thin-film solar cells
Ji Sang Park, Sunghyun Kim, Zijuan Xie, and Aron Walsh · 2018
Later among the works it cites.
Native point defects and impurities in hexagonal boron nitride
L Weston, D Wickramaratne, M Mackoit, A Alkauskas, and CG Van de Walle · 2018
Later among the works it cites.
Point group symmetry analysis of the electronic structure of bare and protected metal nanocrystals
Sami Kaappa, Sami Malola, and Hannu Häkkinen · 2018
Later among the works it cites.
Controlled-potential simulation of elementary electrochemical reactions: Proton discharge on metal surfaces
Georg Kastlunger, Per Lindgren, and Andrew A. Peterson · 2018
Later among the works it cites.
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials
Marko M. Melander, Mikael J. Kuisma, Thorbjørn Erik Køppen Christensen, and Karoliina Honkala · 2018
Later among the works it cites.
Adiabatic and Nonadiabatic Charge Transport in Li–S Batteries
Haesun Park, Nitin Kumar, Marko Melander, Tejs Vegge, Juan Maria Garcia Lastra, and Donald J. Siegel · 2018
Later among the works it cites.
The GW compendium: A practical guide to theoretical photoemission spectroscopy
Dorothea Golze, Marc Dvorak, and Patrick Rinke · 2019
Later among the works it cites.
Recent advances and applications of machine learning in solid-state materials science
Jonathan Schmidt, Mário RG Marques, Silvana Botti, and Miguel AL Marques · 2019
Later among the works it cites.
Discovering two-dimensional topological insulators from high-throughput computations
Thomas Olsen, Erik Andersen, Takuya Okugawa, Daniele Torelli, Thorsten Deilmann, and Kristian S. Thygesen · 2019
Later among the works it cites.
Efficient first principles simulation of electron scattering factors for transmission electron microscopy
Toma Susi, Jacob Madsen, Ursula Ludacka, Jens Jørgen Mortensen, Timothy J. Pennycook, Zhongbo Lee, Jani Kotakoski, Ute Kaiser, and Jannik C. Meyer · 2019
Later among the works it cites.
First principles study on Zn doped MgO using Hubbard U correction
M F M Taib, D T Mustaffa, N H Hussin, M H Samat, A M M Ali, O H Hassan, and M Z A Yahya · 2019
Later among the works it cites.
Local bayesian optimizer for atomic structures
Estefania Garijo del Rio, Jens J Mortensen, and Karsten W Jacobsen · 2019
Later among the works it cites.
Scaled and dynamic optimizations of nudged elastic bands
P Lindgren, G Kastlunger, and A A Peterson · 2019
Later among the works it cites.
A preconditioning scheme for minimum energy path finding methods
S Makri, C Ortner, and J R Kermode · 2019
Later among the works it cites.
Low–scaling algorithm for nudged elastic band calculations using a surrogate machine learning model
J A G Torres, P C Jennings, M H Hansen, J R Boes, and T Bligaard · 2019
Later among the works it cites.
Genetic algorithms for computational materials discovery accelerated by machine learning
Paul C. Jennings, Steen Lysgaard, Jens Strabo Hummelshøj, Tejs Vegge, and Thomas Bligaard · 2019
Later among the works it cites.
Ultrafast X-Ray Scattering Measurements of Coherent Structural Dynamics on the Ground-State Potential Energy Surface of a Diplatinum Molecule
Kristoffer Haldrup, Gianluca Levi, Elisa Biasin, Peter Vester, Mads Goldschmidt Laursen, Frederik Beyer, Kasper Skov Kjær, Tim Brandt Van Driel, Tobias Harlang, Asmus O. Dohn, Robert J. Hartsock, Silke Nelson, James M. Glownia, Henrik T. Lemke, Morten Christensen, Kelly J. Gaffney, Niels E. Henriksen, Klaus B. Møller, and Martin M. Nielsen · 2019
Later among the works it cites.
Polarizable embedding with a transferable H _ 2 \_2 O potential function I: Formulation and tests on dimer
Elvar Örn Jónsson, Asmus Ougaard Dohn, and Hannes Jónsson · 2019
Later among the works it cites.
Polarizable embedding with a transferable H _ 2 \_2 O potential function II: Application to H _ 2 \_2 O clusters and liquid water
Asmus Ougaard Dohn, Elvar Örn Jónsson, and Hannes Jónsson · 2019
Later among the works it cites.
High throughput computational screening for 2D ferromagnetic materials: the critical role of anisotropy and local correlations
Daniele Torelli, Kristian Sommer Thygesen, and Thomas Olsen · 2019
Later among the works it cites.
Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies
Thomas Olsen, Christopher E. Patrick, Jefferson E. Bates, Adrienn Ruzsinszky, and Kristian S. Thygesen · 2019
Later among the works it cites.
Direct hot-carrier transfer in plasmonic catalysis
Priyank V. Kumar, Tuomas P. Rossi, Mikael Kuisma, Paul Erhart, and David J. Norris · 2019
Later among the works it cites.
Plasmon-Induced Direct Hot-Carrier Transfer at Metal–Acceptor Interfaces
Priyank V. Kumar, Tuomas P. Rossi, Daniel Marti-Dafcik, Daniel Reichmuth, Mikael Kuisma, Paul Erhart, Martti J. Puska, and David J. Norris · 2019
Later among the works it cites.
Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling
Tuomas P. Rossi, Timur Shegai, Paul Erhart, and Tomasz J. Antosiewicz · 2019
Later among the works it cites.
Coherent diffraction of hydrogen through the 246 pm lattice of graphene
Christian Brand, Maxime Debiossac, Toma Susi, François Aguillon, Jani Kotakoski, Philippe Roncin, and Markus Arndt · 2019
Later among the works it cites.
Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations and Assessment of Partial Atomic Charge Methods
Mostafa Abedi, Gianluca Levi, Diana B Zederkof, Niels Engholm Henriksen, Mátyás Pápai, and Klaus B. Møller · 2019
Later among the works it cites.
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials
Marko M Melander, Mikael J Kuisma, Thorbjørn Erik Køppen Christensen, and Karoliina Honkala · 2019
Later among the works it cites.
Grand canonical simulations of electrochemical interfaces in implicit solvation models
Nicolas G. Hörmann, Oliviero Andreussi, and Nicola Marzari · 2019
Later among the works it cites.
Large-Z limit in atoms and solids from first principles
Jouko Lehtomäki and Olga Lopez-Acevedo · 2019
Later among the works it cites.
MyQueue: Task and workflow scheduling system
Jens Jørgen Mortensen, Morten Gjerding, and Kristian Sommer Thygesen · 2020
Later among the works it cites.
Variational density functional calculations of excited states via direct optimization
Gianluca Levi, Aleksei V. Ivanov, and Hannes Jónsson · 2020
Later among the works it cites.
A library of ab initio raman spectra for automated identification of 2d materials
Alireza Taghizadeh, Ulrik Leffers, Thomas G Pedersen, and Kristian S Thygesen · 2020
Later among the works it cites.
Array programming with NumPy
Charles R. Harris, K. Jarrod Millman, Stéfan J. van der Walt, Ralf Gommers, Pauli Virtanen, David Cournapeau, Eric Wieser, Julian Taylor, Sebastian Berg, Nathaniel J. Smith, Robert Kern, Matti Picus, Stephan Hoyer, Marten H. van Kerkwijk, Matthew Brett, Allan Haldane, Jaime Fernández del Río, Mark Wiebe, Pearu Peterson, Pierre Gérard-Marchant, Kevin Sheppard, Tyler Reddy, Warren Weckesser, Hameer Abbasi, Christoph Gohlke, and Travis E. Oliphant · 2020
Later among the works it cites.
SciPy 1.0: Fundamental Algorithms for Scientific Computing in Python
Pauli Virtanen, Ralf Gommers, Travis E. Oliphant, Matt Haberland, Tyler Reddy, David Cournapeau, Evgeni Burovski, Pearu Peterson, Warren Weckesser, Jonathan Bright, Stéfan J. van der Walt, Matthew Brett, Joshua Wilson, K. Jarrod Millman, Nikolay Mayorov, Andrew R. J. Nelson, Eric Jones, Robert Kern, Eric Larson, C J Carey, İlhan Polat, Yu Feng, Eric W. Moore, Jake VanderPlas, Denis Laxalde, Josef Perktold, Robert Cimrman, Ian Henriksen, E. A. Quintero, Charles R. Harris, Anne M. Archibald, Antônio H. Ribeiro, Fabian Pedregosa, Paul van Mulbregt, and SciPy 1.0 Contributors · 2020
Later among the works it cites.
An overview of self-consistent field calculations within finite basis sets
Susi Lehtola, Frank Blockhuys, and Christian Van Alsenoy · 2020
Later among the works it cites.
A library of late transition metal alloy dielectric functions for nanophotonic applications
J. Magnus Rahm, Christopher Tiburski, Tuomas P. Rossi, Ferry Anggoro Ardy Nugroho, Sara Nilsson, Christoph Langhammer, and Paul Erhart · 2020
Later among the works it cites.
Improved description of perovskite oxide crystal structure and electronic properties using self-consistent Hubbard u u corrections from ACBN0
Kevin J. May and Alexie M. Kolpak · 2020
Later among the works it cites.
Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization
Maituo Yu, Shuyang Yang, Chunzhi Wu, and Noa Marom · 2020
Later among the works it cites.
Insights in the oxygen reduction reaction: From metallic electrocatalysts to diporphyrins
Hao Wan, Anders W. Jensen, María Escudero-Escribano, and Jan Rossmeisl · 2020
Later among the works it cites.
On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer
Gianluca Levi, Elisa Biasin, Asmus Ougaard Dohn, and Hannes Jónsson · 2020
Later among the works it cites.
Efficient Global Structure Optimization with a Machine-Learned Surrogate Model
Malthe K. Bisbo and Bjørk Hammer · 2020
Later among the works it cites.
High-throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds
Daniele Torelli, Hadeel Moustafa, Karsten W. Jacobsen, and Thomas Olsen · 2020
Later among the works it cites.
Robust analytic-continuation approach to many-body gw calculations
Ivan Duchemin and Xavier Blase · 2020
Later among the works it cites.
Ab Initio Wavelength-Dependent Raman Spectra: Placzek Approximation and Beyond
Michael Walter and Michael Moseler · 2020
Later among the works it cites.
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure
Tuomas P. Rossi, Paul Erhart, and Mikael Kuisma · 2020
Later among the works it cites.
Carbon Bond Breaking under Ar+-Ion Irradiation in Dependence on sp Hybridization: Car–Parrinello, Ehrenfest, and Classical Dynamics Study
Evgeny A. Buntov and Anatoly F. Zatsepin · 2020
Later among the works it cites.
The Journal of Chemical Physics
Siesta: Recent developments and applications · 2020
Later among the works it cites.
Variational calculations of excited states via direct optimization of orbitals in DFT
Gianluca Levi, Aleksei V. Ivanov, and Hannes Jónsson · 2020
Later among the works it cites.
Quantum simulations of materials on near term quantum computers
He Ma, Marco Govoni, and Giulia Galli · 2020
Later among the works it cites.
Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces
Ken Sakaushi, Tomoaki Kumeda, Sharon Hammes-Schiffer, Marko M Melander, and Osamu Sugino · 2020
Later among the works it cites.
A Challenge to the G ≈ \approx 0 Interpretation of Hydrogen Evolution
Per Lindgren, Georg Kastlunger, and Andrew A Peterson · 2020
Later among the works it cites.
Grand canonical rate theory for electrochemical and electrocatalytic systems i: General formulation and proton-coupled electron transfer reactions
Marko M. Melander · 2020
Later among the works it cites.
Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
Timur Biktagirov, Wolf Gero Schmidt, and Uwe Gerstmann · 2020
Later among the works it cites.
Atomic simulation recipes: A python framework and library for automated workflows
Morten Gjerding, Thorbjørn Skovhus, Asbjørn Rasmussen, Fabian Bertoldo, Ask Hjorth Larsen, Jens Jørgen Mortensen, and Kristian Sommer Thygesen · 2021
Later among the works it cites.
Dynamic transverse magnetic susceptibility in the projector augmented-wave method: Application to Fe, Ni, and Co
Thorbjørn Skovhus and Thomas Olsen · 2021
Later among the works it cites.
Recent progress of the computational 2D materials database (C2DB)
Morten Niklas Gjerding, Alireza Taghizadeh, Asbjørn Rasmussen, Sajid Ali, Fabian Bertoldo, Thorsten Deilmann, Nikolaj Rørbæk Knøsgaard, Mads Kruse, Ask Hjorth Larsen, Simone Manti, Thomas Garm Pedersen, Urko Petralanda, Thorbjørn Skovhus, Mark Kamper Svendsen, Jens Jørgen Mortensen, Thomas Olsen, and Kristian Sommer Thygesen · 2021
Later among the works it cites.
Method for calculating excited electronic states using density functionals and direct orbital optimization with real space grid or plane-wave basis set
Aleksei V. Ivanov, Gianluca Levi, Elvar Ö. Jónsson, and Hannes Jónsson · 2021
Later among the works it cites.
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters
Esko Makkonen, Tuomas P Rossi, Ask Hjorth Larsen, Olga Lopez-Acevedo, Patrick Rinke, Mikael Kuisma, and Xi Chen · 2021
Later among the works it cites.
Two-dimensional materials with giant optical nonlinearities near the theoretical upper limit
Alireza Taghizadeh, Kristian S Thygesen, and Thomas G Pedersen · 2021
Later among the works it cites.
ab initio description of bonding for transmission electron microscopy
Jacob Madsen, Timothy J. Pennycook, and Toma Susi · 2021
Later among the works it cites.
abTEM: transmission electron microscopy from first principles
Jacob Madsen and Toma Susi · 2021
Later among the works it cites.
Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems
Aleksei V. Ivanov, Elvar Ö. Jónsson, Tejs Vegge, and Hannes Jónsson · 2021
Later among the works it cites.
Mn dimer can be described accurately with density functional calculations when self-interaction correction is applied
A. V. Ivanov, T. Ghosh, E. Ö. Jónsson, and H. Jónsson · 2021
Later among the works it cites.
Atomic structure optimization with machine-learning enabled interpolation between chemical elements
Sami Kaappa, Casper Larsen, and Karsten Wedel Jacobsen · 2021
Later among the works it cites.
Global optimization of atomic structures with gradient-enhanced gaussian process regression
Sami Kaappa, Estefanía Garijo del Río, and Karsten Wedel Jacobsen · 2021
Later among the works it cites.
Magnetic Anisotropy and Magnetic Ordering of Transition-Metal Phosphorus Trisulfides
Tae Yun Kim and Cheol-Hwan Park · 2021
Later among the works it cites.
Frequency dependence in g w made simple using a multipole approximation
Dario A Leon, Claudia Cardoso, Tommaso Chiarotti, Daniele Varsano, Elisa Molinari, and Andrea Ferretti · 2021
Later among the works it cites.
Unified Treatment of Magnons and Excitons in Monolayer CrI _ 3 \_3 from Many-Body Perturbation Theory
Thomas Olsen · 2021
Later among the works it cites.
Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles
Zhen Li, Patrizio Graziosi, and Neophytos Neophytou · 2021
Later among the works it cites.
Revealing Charge-Transfer Dynamics at Electrified Sulfur Cathodes Using Constrained Density Functional Theory
Yierpan Aierken, Ankit Agrawal, Meiling Sun, Marko Melander, Ethan J. Crumlin, Brett A. Helms, and David Prendergast · 2021
Later among the works it cites.
Orbital optimized density functional theory for electronic excited states
Diptarka Hait and Martin Head-Gordon · 2021
Later among the works it cites.
Reference energies for intramolecular charge-transfer excitations
Pierre François Loos, Massimiliano Comin, Xavier Blase, and Denis Jacquemin · 2021
Later among the works it cites.
Spread-balanced wannier functions: Robust and automatable orbital localization
Pietro F Fontana, Ask H Larsen, Thomas Olsen, and Kristian S Thygesen · 2021
Later among the works it cites.
Understanding doping of quantum materials
Alex Zunger and Oleksandr I Malyi · 2021
Later among the works it cites.
Constant inner potential DFT for modelling electrochemical systems under constant potential and bias
Marko Melander, Tongwei Wu, and Karoliina Honkala · 2021
Later among the works it cites.
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Andrew M Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, et al · 2022
Later among the works it cites.
High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism, 2022
Guy C. Moore, Matthew K. Horton, Alexander M. Ganose, Martin Siron, Edward Linscott, David D. O’Regan, and Kristin A. Persson · 2022
Later among the works it cites.
Variational density functional calculations of excited states: Conical intersection and avoided crossing in ethylene bond twisting
Yorick L. A. Schmerwitz, Aleksei V. Ivanov, Elvar Ö. Jónsson, Hannes Jónsson, and Gianluca Levi · 2022
Later among the works it cites.
Atomistic global optimization x: A python package for optimization of atomistic structures
Mads-Peter V. Christiansen, Nikolaj Rønne, and Bjørk Hammer · 2022
Later among the works it cites.
Machine-learning enabled optimization of atomic structures using atoms with fractional existence, 2022
Casper Larsen, Sami Kaappa, Andreas Lynge Vishart, Thomas Bligaard, and Karsten Wedel Jacobsen · 2022
Later among the works it cites.
Neural-network-backed evolutionary search for SrTiO _ 3 \_3 (110) surface reconstructions
Ralf Wanzenböck, Marco Arrigoni, Sebastian Bichelmaier, Florian Buchner, Jesús Carrete, and Georg K. H. Madsen · 2022
Later among the works it cites.
Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of mnbi
Thorbjørn Skovhus, Thomas Olsen, and Henrik M Rønnow · 2022
Later among the works it cites.
Magnons in antiferromagnetic bcc cr and cr _ 2 o _ 3 {\mathrm{cr}}\_{2}{\mathrm{o}}\_{3} from time-dependent density functional theory
Thorbjørn Skovhus and Thomas Olsen · 2022
Later among the works it cites.
Hot-Carrier Transfer across a Nanoparticle–Molecule Junction: The Importance of Orbital Hybridization and Level Alignment
Jakub Fojt, Tuomas P. Rossi, Mikael Kuisma, and Paul Erhart · 2022
Later among the works it cites.
Shortcut to self-consistent light-matter interaction and realistic spectra from first principles
Christian Schäfer and Göran Johansson · 2022
Later among the works it cites.
Polaritonic chemistry from first principles via embedding radiation reaction
Christian Schäfer · 2022
Later among the works it cites.
Quantum point defects in 2D materials - the QPOD database
Fabian Bertoldo, Sajid Ali, Simone Manti, and Kristian S. Thygesen · 2022
Later among the works it cites.
Electrochemistry from the atomic scale, in the electronically grand-canonical ensemble
Per Lindgren, Georg Kastlunger, and Andrew A. Peterson · 2022
Later among the works it cites.
Implicit Solvation Methods for Catalysis at Electrified Interfaces
Stefan Ringe, Nicolas G Hörmann, Harald Oberhofer, and Karsten Reuter · 2022
Later among the works it cites.
Using pH Dependence to Understand Mechanisms in Electrochemical CO Reduction
Georg Kastlunger, Lei Wang, Nitish Govindarajan, Hendrik H Heenen, Stefan Ringe, Thomas Jaramillo, Christopher Hahn, and Karen Chan · 2022
Later among the works it cites.
Cations determine the mechanism and selectivity of alkaline ORR on Pt(111), 2022
Tomoaki Kumeda, Laura Laverdure, Karoliina Honkala, Marko M. Melander, and Ken Sakaushi · 2022
Later among the works it cites.
Type ii multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations
Joachim Sødequist and Thomas Olsen · 2023
Closest in time.
Plane wave implementation of the magnetic force theorem for magnetic exchange constants: application to bulk fe, co and ni
Frederik L Durhuus, Thorbjørn Skovhus, and Thomas Olsen · 2023
Closest in time.
Two-dimensional ferroelectrics from high throughput computational screening
Mads Kruse, Urko Petralanda, Morten N. Gjerding, Karsten W. Jacobsen, Kristian S. Thygesen, and Thomas Olsen · 2023
Closest in time.
Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following
Yorick L. A. Schmerwitz, Gianluca Levi, and Hannes Jónsson · 2023
Closest in time.
Shift current photovoltaic efficiency of 2d materials
Mikkel Ohm Sauer, Alireza Taghizadeh, Urko Petralanda, Martin Ovesen, Kristian Sommer Thygesen, Thomas Olsen, Horia Cornean, and Thomas Garm Pedersen · 2023
Closest in time.
Implementation strategies in phonopy and phono3py
Atsushi Togo, Laurent Chaput, Terumasa Tadano, and Isao Tanaka · 2023
Closest in time.
Single-atom dopants in plasmonic nanocatalysts
Daniel Sorvisto, Patrick Rinke, and Tuomas P. Rossi · 2023
Closest in time.
Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer
Tetsuo Katayama, Tae Kyu Choi, Dmitry Khakhulin, Asmus O Dohn, Christopher J. Milne, György Vankó, Zoltán Németh, Frederico A. Lima, Jakub Szlachetko, Tokushi Sato, Shunsuke Nozawa, Shin Ichi Adachi, Makina Yabashi, Thomas J. Penfold, Wojciech Gawelda, and Gianluca Levi · 2023
Closest in time.
Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations
Aleksei V. Ivanov, Yorick L. A. Schmerwitz, Gianluca Levi, and Hannes Jónsson · 2023
Closest in time.
Abundance of second order topology in C 3 symmetric two-dimensional insulators
Joachim Sødequist, Urko Petralanda, and Thomas Olsen · 2023
Closest in time.
Polarization switching induced by domain wall sliding in two-dimensional ferroelectric monochalcogenides
Urko Petralanda and Thomas Olsen · 2023
Closest in time.
https://qeh.readthedocs.io/en/latest/ , 2019
Quantum Electrostatic Heterostructure Model · 2023
Closest in time.
https://qeh.readthedocs.io/en/latest/tutorials.html , 2019
Calculating new building blocks · 2023
Closest in time.
Combining First-Principles Kinetics and Experimental Data to Establish Guidelines for Product Selectivity in Electrochemical CO 2 Reduction
Georg Kastlunger, Hendrik H. Heenen, and Nitish Govindarajan · 2023
Closest in time.