Fetching the paper…
Reading the bibliography…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids.
Chulhai, D. V.; Goodpaster, J. D. Projection-based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems. J. Chem. Theory Comput. 2018
1942
Earlier work this paper cites.
Murnaghan, F. D. The Compressibility of Media under Extreme Pressures. Proc. Natl. Acad. Sci. U S A 1944
1944
Earlier work this paper cites.
Birch, F. Finite Elastic Strain of Cubic Crystals. Phys. Rev. 1947
1947
Earlier work this paper cites.
Löwdin, P.-O. On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals. J. Chem. Phys. 1950
1950
Earlier work this paper cites.
Foster, J. M.; Boys, S. F. Canonical Configurational Interaction Procedure. Rev. Mod. Phys. 1960
1960
Earlier work this paper cites.
Anderson, P. W. Local Magnetic States in Metals. Phys. Rev. 1961
1961
Earlier work this paper cites.
Alperin, A. H. J. Phys. Soc. Japan Suppl. B 1962
1962
Earlier work this paper cites.
Edmiston, C.; Ruedenberg, K. Localized Atomic and Molecular Orbitals. Rev. Mod. Phys. 1963
1963
Earlier work this paper cites.
Pham, H. Q.; Bernales, V.; Gagliardi, L. Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems? J. Chem. Theory Comput. 2018
1968
Earlier work this paper cites.
Fender, B. E. F.; Jacobson, A. J.; Wedgwood, F. A. Covalency Parameters in MnO, α \alpha ‐MnS, and NiO. J. Chem. Phys. 1968
1968
Earlier work this paper cites.
Whitten, J. L. Coulombic Potential Energy Integrals and Approximations. J. Chem. Phys. 1973
1973
Earlier work this paper cites.
Negovetić, I.; Konstantinović, J. The Critical Behaviour of Spontaneous Magnetization in the Antiferromagnetic NiO. Solid State Commun. 1973
1973
Earlier work this paper cites.
Germann, K. H.; Maier, K.; Strauß, E. Magnetic Order Induced Birefringence and Critical Behaviour of the Long Range Order Parameter in NiO. Solid State Commun. 1974
1974
Earlier work this paper cites.
Cheetham, A. K.; Hope, D. A. O. Magnetic Ordering and Exchange Effects in the Antiferromagnetic Solid Solutions Mn x Ni 1-x O \text{Mn}{\vphantom{\text{X}}}_{\vphantom{\text{2}}\smash[t]{\text{x}}}^{\vphantom{\smash[t]{\text{2}}}\hphantom{\text{x}}\text{}}\text{Ni}{\vphantom{\text{X}}}_{\vphantom{\text{2}}\smash[t]{\text{1-x}}}^{\vphantom{\smash[t]{\text{2}}}\hphantom{\text{1-x}}\text{}}\text{O} . Phys. Rev. B 1983
1983
Earlier work this paper cites.
Sawatzky, G. A.; Allen, J. W. Magnitude and Origin of the Band Gap in NiO. Phys. Rev. Lett. 1984
1984
Earlier work this paper cites.
Reed, A. E.; Weinstock, R. B.; Weinhold, F. Natural Population Analysis. J. Chem. Phys. 1985
1985
Earlier work this paper cites.
Gygi, F.; Baldereschi, A. Self-Consistent Hartree-Fock and Screened-Exchange Calculations in Solids: Applications to Silicon. Phys. Rev. B 1986
1986
Earlier work this paper cites.
Georges, A.; Kotliar, G. Hubbard Model in Infinite Dimensions. Phys. Rev. B 1992
1992
Earlier work this paper cites.
Wesolowski, T.; Warshel, A. Frozen Density Functional Approach for Ab Initio Calculations of Solvated Molecules. J. Phys. Chem 1993
1993
Earlier work this paper cites.
Saebø, S.; Pulay, P. Local Treatment of Electron Correlation. Annu. Rev. Phys. Chem. 1993
1993
Earlier work this paper cites.
Dagotto, E. Correlated Electrons in High-Temperature Superconductors. Rev. Mod. Phys. 1994
1994
Earlier work this paper cites.
Georges, A.; Kotliar, G.; Krauth, W.; Rozenberg, M. J. Dynamical Mean-field Theory of Strongly Correlated Fermion Systems and the Limit of Infinite Dimensions. Rev. Mod. Phys. 1996
1996
Earlier work this paper cites.
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996
1996
Earlier work this paper cites.
Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-Space Gaussian Pseudopotentials. Phys. Rev. B 1996
1996
Earlier work this paper cites.
Marzari, N.; Vanderbilt, D. Maximally Localized Generalized Wannier Functions for Composite Energy Bands. Phys. Rev. B 1997
1997
Earlier work this paper cites.
Imada, M.; Fujimori, A.; Tokura, Y. Metal-insulator Transitions. Rev. Mod. Phys. 1998
1998
Earlier work this paper cites.
Pipek, J.; Mezey, P. G. A Fast Intrinsic Localization Procedure Applicable for Ab-initio and Semiempirical Linear Combination of Atomic Orbital Wave Functions. J. Chem. Phys. 1998
1998
Earlier work this paper cites.
Hartwigsen, C.; Goedecker, S.; Hutter, J. Relativistic Separable Dual-Space Gaussian Pseudopotentials from H to Rn. Phys. Rev. B 1998
1998
Earlier work this paper cites.
Souza, I.; Marzari, N.; Vanderbilt, D. Maximally Localized Wannier Functions for Entangled Energy Bands. Phys. Rev. B 2001
2001
Earlier work this paper cites.
Savrasov, S. Y.; Kotliar, G.; Abrahams, E. Correlated Electrons in δ \delta -Plutonium within a Dynamical Mean-Field Picture. Nature 2001
2001
Earlier work this paper cites.
Többens, D.; Stüßer, N.; Knorr, K.; Mayer, H.; Lampert, G. E9: The New High-Resolution Neutron Powder Diffractometer at the Berlin Neutron Scattering Center. European Powder Diffraction EPDIC 7. 2001; pp 288–293
2001
Earlier work this paper cites.
Sachdev, S. Colloquium: Order and Quantum Phase Transitions in the Cuprate Superconductors. Rev. Mod. Phys. 2003
2003
Earlier work this paper cites.
Potthoff, M. Self-Energy-Functional Approach to Systems of Correlated Electrons. Eur. Phys. J. B 2003
2003
Cited alongside, same era.
Savrasov, S. Y.; Kotliar, G. Spectral Density Functionals for Electronic Structure Calculations. Phys. Rev. B 2004
2004
Cited alongside, same era.
Maier, T.; Jarell, M.; Pruschke, T.; Hettler, M. H. Quantum Cluster Theories. Rev. Mod. Phys. 2005
2005
Cited alongside, same era.
Paier, J.; Hirschl, R.; Marsman, M.; Kresse, G. The Perdew-Burke-Ernzerhof Exchange-Correlation Functional Applied to the G2-1 Test Set Using a Plane-wave Basis Set. J. Chem. Phys. 2005
2005
Cited alongside, same era.
Lee, P. A.; Nagaosa, N.; Wen, X.-G. Doping a Mott Insulator: Physics of High-Temperature Superconductivity. Rev. Mod. Phys. 2006
2006
Cited alongside, same era.
Park, W.; Millis, A. J.; Marianetti, C. A. Computing Total Energies in Complex Materials Using Charge Self-Consistent DFT + DMFT. Phys. Rev. B 2014
2014
Later among the works it cites.
Kananenka, A. A.; Gull, E.; Zgid, D. Systematically Improvable Multiscale Solver for Correlated Electron Systems. Phys. Rev. B 2015
2015
Later among the works it cites.
Fan, Z.; Jie, Q.-l. Cluster Density Matrix Embedding Theory for Quantum Spin Systems. Phys. Rev. B 2015
2015
Later among the works it cites.
Sun, Q.; Chan, G. K.-L. Quantum Embedding Theories. Acc. Chem. Res. 2016
2016
Later among the works it cites.
Zheng, B.-X.; Chan, G. K.-L. Ground-state Phase Diagram of the Square Lattice Hubbard Model from Density Matrix Embedding Theory. Phys. Rev. B 2016
2016
Later among the works it cites.
alphaXiv searches the wider corpus for related work and actual follow-ups.
alphaXiv is searching for related work…
Kotliar, G.; Savrasov, S. Y.; Haule, K.; Oudovenko, V. S.; Parcollet, O.; Marianetti, C. A. Electronic Structure Calculations with Dynamical Mean-field Theory. Rev. Mod. Phys. 2006
2006
Cited alongside, same era.
Held, K. Electronic structure calculations using dynamical mean field theory. Adv. Phys. 2007
2007
Cited alongside, same era.
Pourovskii, L. V.; Amadon, B.; Biermann, S.; Georges, A. Self-Consistency Over the Charge Density in Dynamical Mean-Field Theory: A Linear Muffin-tin Implementation and Some Physical Implications. Phys. Rev. B 2007
2007
Cited alongside, same era.
VandeVondele, J.; Hutter, J. Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases. J. Chem. Phys. 2007
2007
Cited alongside, same era.
Bartlett, J. R.; Musiał, M. Coupled-Cluster Theory in Quantum Chemistry. Rev. Mod. Phys. 2007
2007
Cited alongside, same era.
Sénéchal, D. An Introduction to Quantum Cluster Methods. arXiv: 0806.2690 [cond-mat] 2008
2008
Cited alongside, same era.
Kümmel, S.; Kronik, L. Orbital-Dependent Density Functionals: Theory and Applications. Rev. Mod. Phys. 2008
2008
Cited alongside, same era.
Zhu, T.; de Silva, P.; van Aggelen, H.; Van Voorhis, T. Many-Electron Expansion: A Density Functional Hierarchy for Strongly Correlated Systems. Phys. Rev. B 2016
2016
Later among the works it cites.
Sandhoefer, B.; Chan, G. K.-L. Density Matrix Embedding Theory for Interacting Electron-phonon Systems. Phys. Rev. B 2016
2016
Later among the works it cites.
Wouters, S.; Jiménez-Hoyos, C. A.; Sun, Q.; Chan, G. K.-L. A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry. J. Chem. Theory Comput. 2016
2016
Later among the works it cites.
Welborn, M.; Tsuchimochi, T.; Van Voorhis, T. Bootstrap Embedding: An Internally Consistent Fragment-Based Method. J. Chem. Phys. 2016
2016
Later among the works it cites.
Zheng, B.-X.; Kretchmer, J. S.; Shi, H.; Zhang, S.; Chan, G. K.-L. Cluster Size Convergence of the Density Matrix Embedding Theory and Its Dynamical Cluster Formulation: A Study with an Auxiliary-field Quantum Monte Carlo Solver. Phys. Rev. B 2017
2017
Later among the works it cites.
Zheng, B.-X.; Chung, C.-M.; Corboz, P.; Ehlers, G.; Qin, M.-P.; Noack, R. M.; Shi, H.; White, S. R.; Zhang, S.; Chan, G. K.-L. Stripe Order in the Underdoped Region of the Two-dimensional Hubbard Model. Science 2017
2017
Later among the works it cites.
Gunst, K.; Wouters, S.; De Baerdemacker, S.; Van Neck, D. Block Product Density Matrix Embedding Theory for Strongly Correlated Spin Systems. Phys. Rev. B 2017
2017
Later among the works it cites.
Fulde, P.; Stoll, H. Dealing With the Exponential Wall in Electronic Structure Calculations. J. Chem. Phys. 2017
2017
Later among the works it cites.
McClain, J.; Sun, Q.; Chan, G. K.-L.; Berkelbach, T. C. Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids. J. Chem. Theory Comput. 2017
2017
Later among the works it cites.
Sun, Q.; Berkelbach, T. C.; McClain, J. D.; Chan, G. K.-L. Gaussian and Plane-wave Mixed Density Fitting for Periodic Systems. J. Chem. Phys. 2017
2017
Later among the works it cites.
Jónsson, E. Ö.; Lehtola, S.; Puska, M.; Jónsson, H. Theory and Applications of Generalized Pipek-Mezey Wannier Functions. J. Chem. Theory Comput. 2017
2017
Later among the works it cites.
Motta, M.; Ceperley, D. M.; Chan, G. K.-L.; Gomez, J. A.; Gull, E.; Guo, S.; Jiménez-Hoyos, C. A.; Lan, T. N.; Li, J.; Ma, F.; Millis, A. J.; Prokof’ev, N. V.; Ray, U.; Scuseria, G. E.; Sorella, S.; Stoudenmire, E. M.; Sun, Q.; Tupitsyn, I. S.; White, S. R.; Zgid, D.; Zhang, S. Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods. Phys. Rev. X 2017
2017
Later among the works it cites.
Stoychev, G. L.; Auer, A. A.; Neese, F. Automatic Generation of Auxiliary Basis Sets. J. Chem. Theory Comput. 2017
2017
Later among the works it cites.
Ricke, N.; Welborn, M.; Ye, H.-Z.; Van Voorhis, T. Performance of Bootstrap Embedding for Long-Range Interactions and 2D Systems. Mol. Phys. 2017
2017
Later among the works it cites.
Perdew, J. P.; Yang, W.; Burke, K.; Yang, Z.; Gross, E. K. U.; Scheffler, M.; Scuseria, G. E.; Henderson, T. M.; Zhang, I. Y.; Ruzsinszky, A.; Peng, H.; Sun, J.; Trushin, E.; Görling, A. Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory. Proc. Natl. Acad. Sci. USA 2017
2017
Later among the works it cites.
Sun, Q.; Berkelbach, T. C.; Blunt, N. S.; Booth, G. H.; Guo, S.; Li, Z.; Liu, J.; McClain, J. D.; Sayfutyarova, E. R.; Sharma, S.; Wouters, S.; Chan, G. K.-L. PySCF: the Python-based Simulations of Chemistry Framework. WIREs Comput. Mol. Sci. 2018
2018
Later among the works it cites.
Damle, A.; Lin, L. Disentanglement via Entanglement: A Unified Method for Wannier Localization. Multiscale Model. Simul. 2018
2018
Later among the works it cites.
Rusakov, A. A.; Iskakov, S.; Tran, L. N.; Zgid, D. Self-Energy Embedding Theory (SEET) for Periodic Systems. J. Chem. Theory Comput. 2019
2019
Closest in time.
Lee, S. J. R.; Welborn, M.; Manby, F. R.; Miller, T. F. Projection-Based Wavefunction-in-DFT Embedding. Acc. Chem. Res. 2019
2019
Closest in time.
Zhu, T.; de Silva, P.; Van Voorhis, T. Implementation of the Many-Pair Expansion for Systematically Improving Density Functional Calculations of Molecules. J. Chem. Theory Comput. 2019
2019
Closest in time.
Wu, X.; Cui, Z.-H.; Tong, Y.; Lindsey, M.; Chan, G. K.-L.; Lin, L. Projected Density Matrix Embedding Theory with Applications to the Two-Dimensional Hubbard Model. J. Chem. Phys. 2019
2019
Closest in time.
2019
Closest in time.
2019
Closest in time.
Zhang, I. Y.; Grüneis, A. Coupled Cluster Theory in Materials Science. Front. Mater. 2019
2019
Closest in time.
Ye, H.-Z.; Ricke, N. D.; Tran, H. K.; Van Voorhis, T. Bootstrap Embedding for Molecules. J. Chem. Theory Comput. 2019
2019
Closest in time.