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We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemistry package.
Théorie quantique des courants interatomiques dans les combinaisons aromatiques
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Density functional approach to the frontier-electron theory of chemical reactivity
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The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines
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A J matrix engine for density functional theory calculations
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Vmd: visual molecular dynamics
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A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
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Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
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Compass: an ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds
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Jacob’s ladder of density functional approximations for the exchange-correlation energy
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Application of hydrogen bonding calculations in property based drug design
Michael H Abraham, Adam Ibrahim, Andreas M Zissimos, Yuan H Zhao, John Comer, and Derek P Reynolds · 2002
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Energies, structures, and electronic properties of molecules in solution with the c-pcm solvation model
Maurizio Cossi, Nadia Rega, Giovanni Scalmani, and Vincenzo Barone · 2003
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Development and testing of a general amber force field
Junmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, and David A. Case · 2004
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Solvation sheath of li+ in nonaqueous electrolytes and its implication of graphite/electrolyte interface chemistry
Kang Xu, Yiufai Lam, Sheng S Zhang, T Richard Jow, and Timothy B Curtis · 2007
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Quantum chemistry on graphical processing units. 1. strategies for two-electron integral evaluation
Ivan S. Ufimtsev and Todd J. Martínez · 2008
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Two-electron integral evaluation on the graphics processor unit
Koji Yasuda · 2008
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Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (bsse) in the case of n-butane and n-hexane
Roman M Balabin · 2008
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Efficient evaluation of analytic fukui functions
Roberto Flores-Moreno, Junia Melin, JV Ortiz, and Gabriel Merino · 2008
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Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions
Aleksandr V. Marenich, Christopher J. Cramer, and Donald G. Truhlar · 2009
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Non-covalent interactions: theory and experiment
Pavel Hobza and Klaus Müller-Dethlefs · 2010
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A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach
Adrian W. Lange and John M. Herbert · 2010
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Effect of the damping function in dispersion corrected density functional theory
Stefan Grimme, Stephan Ehrlich, and Lars Goerigk · 2011
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Dynamic precision for electron repulsion integral evaluation on graphical processing units (gpus)
Nathan Luehr, Ivan S. Ufimtsev, and Todd J. Martínez · 2011
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Rapid computation of intermolecular interactions in molecular and ionic clusters: Self-consistent polarization plus symmetry-adapted perturbation theory
John M Herbert, Leif D Jacobson, Ka Un Lao, and Mary A Rohrdanz · 2012
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Rechargeable batteries: challenges old and new
John B Goodenough · 2012
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Multiwfn: A multifunctional wavefunction analyzer
Tian Lu and Feiwu Chen · 2012
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Mixed-precision evaluation of two-electron integrals by rys quadrature
Andrey Asadchev and Mark S. Gordon · 2012
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NMR spectroscopy: basic principles, concepts and applications in chemistry
Harald Günther · 2013
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Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations
Andrew M. Teale, Ola B. Lutnæs, Trygve Helgaker, David J. Tozer, and Jürgen Gauss · 2013
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New implicit solvation models for dispersion and exchange energies
Anna Pomogaeva and Daniel M. Chipman · 2013
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The li-ion rechargeable battery: a perspective
John B Goodenough and Kyu-Sung Park · 2013
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Oxidative stability and initial decomposition reactions of carbonate, sulfone, and alkyl phosphate-based electrolytes
Oleg Borodin, Wishvender Behl, and T Richard Jow · 2013
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Mechanism of li ion desolvation at the interface of graphite electrode and glyme–li salt solvate ionic liquids
Heejoon Moon, Ryoichi Tatara, Toshihiko Mandai, Kazuhide Ueno, Kazuki Yoshida, Naoki Tachikawa, Tomohiro Yasuda, Kaoru Dokko, and Masayoshi Watanabe · 2014
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The brush algorithm for two-electron integrals on gpu
Ádám Rák and György Cserey · 2015
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Acceleration of high angular momentum electron repulsion integrals and integral derivatives on graphics processing units
Yipu Miao and Kenneth M. Jr. Merz · 2015
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Consistent structures and interactions by density functional theory with small atomic orbital basis sets
Stefan Grimme, Jan Gerit Brandenburg, Christoph Bannwarth, and Andreas Hansen · 2015
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Towards high throughput screening of electrochemical stability of battery electrolytes
Oleg Borodin, Marco Olguin, Carrie E Spear, Kenneth W Leiter, and Jaroslaw Knap · 2015
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Libcint: An efficient general integral library for gaussian basis functions
Qiming Sun · 2015
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Superconcentrated electrolytes for a high-voltage lithium-ion battery
Jianhui Wang, Yuki Yamada, Keitaro Sodeyama, Ching Hua Chiang, Yoshitaka Tateyama, and Atsuo Yamada · 2016
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Comprehensive assessment of gfn tight-binding and composite density functional theory methods for calculating gas-phase infrared spectra
Philipp Pracht, David F. Grant, and Stefan Grimme · 2020
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Driving torsion scans with wavefront propagation
Yudong Qiu, Daniel G. A. Smith, Chaya D. Stern, Mudong Feng, Hyesu Jang, and Lee-Ping Wang · 2020
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Molecular design for electrolyte solvents enabling energy-dense and long-cycling lithium metal batteries
Zhiao Yu, Hansen Wang, Xian Kong, William Huang, Yuchi Tsao, David G Mackanic, Kecheng Wang, Xinchang Wang, Wenxiao Huang, Snehashis Choudhury, et al · 2020
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A new class of ionically conducting fluorinated ether electrolytes with high electrochemical stability
Chibueze V Amanchukwu, Zhiao Yu, Xian Kong, Jian Qin, Yi Cui, and Zhenan Bao · 2020
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Uncharted waters: super-concentrated electrolytes
Oleg Borodin, Julian Self, Kristin A Persson, Chunsheng Wang, and Kang Xu · 2020
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Geometry optimization made simple with translation and rotation coordinates
Lee-Ping Wang and Chenchen Song · 2016
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Importance of reduction and oxidation stability of high voltage electrolytes and additives
Samuel A Delp, Oleg Borodin, Marco Olguin, Claire G Eisner, Joshua L Allen, and T Richard Jow · 2016
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Liquid structure with nano-heterogeneity promotes cationic transport in concentrated electrolytes
Oleg Borodin, Liumin Suo, Mallory Gobet, Xiaoming Ren, Fei Wang, Antonio Faraone, Jing Peng, Marco Olguin, Marshall Schroeder, Michael S Ding, et al · 2017
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Enantioselective alkynylation of aromatic aldehydes catalyzed by a sterically highly demanding chiral-at-rhodium lewis acid
Shipeng Luo, Xiao Zhang, Yu Zheng, Klaus Harms, Lilu Zhang, and Eric Meggers · 2017
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Comparative assessment of computational methods for free energy calculations of ionic hydration
Haiyang Zhang, Yang Jiang, Hai Yan, Ziheng Cui, and Chunhua Yin · 2017
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Automated transition state search and its application to diverse types of organic reactions
Leif D. Jacobson, Art D. Bochevarov, Mark A. Watson, Thomas F. Hughes, David Rinaldo, Stephan Ehrlich, Thomas B. Steinbrecher, S. Vaitheeswaran, Dean M. Philipp, Mathew D. Halls, and Richard A. Friesner · 2017
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Cupy: A numpy-compatible library for nvidia gpu calculations
Ryosuke Okuta, Yuya Unno, Daisuke Nishino, Shohei Hido, and Crissman Loomis · 2017
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Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules
Thomas A Manz · 2020
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Minnesota solvation database (mnsol) version 2012, 2020
Aleksandr V Marenich, Casey P Kelly, Jason D Thompson, Gregory D Hawkins, Candee C Chambers, David J Giesen, Paul Winget, Christopher J Cramer, and Donald G Truhlar · 2020
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Semiautomated transition state localization for organometallic complexes with semiempirical quantum chemical methods
Sebastian Dohm, Markus Bursch, Andreas Hansen, and Stefan Grimme · 2020
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Understanding the electrochemical stability window of polymer electrolytes in solid-state batteries from atomic-scale modeling: the role of li-ion salts
Cleber FN Marchiori, Rodrigo P Carvalho, Mahsa Ebadi, Daniel Brandell, and C Moyses Araujo · 2020
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Ab-initio solution of the many-electron schrödinger equation with deep neural networks
D. Pfau, J.S. Spencer, A.G. de G. Matthews, and W.M.C. Foulkes · 2020
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Deep-neural-network solution of the electronic schrödinger equation
Jan Hermann, Zeno Schätzle, and Frank Noé · 2020
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Performance of the ri-mp2 fortran kernel of gamess on gpus via directive-based offloading with math libraries
JaeHyuk Kwack, Colleen Bertoni, Buu Pham, and Jeff Larkin · 2020
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Scalable heterogeneous execution of a coupled-cluster model with perturbative triples
Jinsung Kim, Ajay Panyala, Bo Peng, Karol Kowalski, P. Sadayappan, and Sriram Krishnamoorthy · 2020
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Software for the frontiers of quantum chemistry: An overview of developments in the q-chem 5 package
Evgeny Epifanovsky, Andrew TB Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, Alec F White, Marc P Coons, Adrian L Dempwolff, et al · 2021
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Harnessing the power of multi-gpu acceleration into the quantum interaction computational kernel program
Madushanka Manathunga, Chi Jin, Vinícius Wilian D. Cruzeiro, Yipu Miao, Dawei Mu, Kamesh Arumugam, Kristopher Keipert, Hasan Metin Aktulga, Kenneth M. Jr. Merz, and Andreas W. Götz · 2021
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r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
Stefan Grimme, Andreas Hansen, Sebastian Ehlert, and Jan-Michael Mewes · 2021
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Geometry optimization speedup through a geodesic approach to internal coordinates
Eric D. Hermes, Khachik Sargsyan, Habib N. Najm, and Judit Zádor · 2021
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Development and benchmarking of open force field v1.0.0—the parsley small-molecule force field
Yudong Qiu, Daniel G. A. Smith, Simon Boothroyd, Hyesu Jang, David F. Hahn, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya D. Stern, Andrea Rizzi, Bryon Tjanaka, Gary Tresadern, Xavier Lucas, Michael R. Shirts, Michael K. Gilson, John D. Chodera, Christopher I. Bayly, David L. Mobley, and Lee-Ping Wang · 2021
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Opls4: Improving force field accuracy on challenging regimes of chemical space
Chao Lu, Chuanjie Wu, Delaram Ghoreishi, Wei Chen, Lingle Wang, Wolfgang Damm, Gregory A Ross, Markus K Dahlgren, Ellery Russell, Christopher D Von Bargen, et al · 2021
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Electrolyte solvation structure as a stabilization mechanism for electrodes
Li Zhang and Yuhui Chen · 2021
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Dielectric continuum methods for quantum chemistry
John M. Herbert · 2021
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autode: Automated calculation of reaction energy profiles— application to organic and organometallic reactions
Tom A. Young, Joseph J. Silcock, Alistair J. Sterling, and Fernanda Duarte · 2021
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Pushing the frontiers of density functionals by solving the fractional electron problem
James Kirkpatrick, Brendan McMorrow, David H. P. Turban, Alexander L. Gaunt, James S. Spencer, Alexander G. D. G. Matthews, Annette Obika, Louis Thiry, Meire Fortunato, David Pfau, Lara Román Castellanos, Stig Petersen, Alexander W. R. Nelson, Pushmeet Kohli, Paula Mori-Sánchez, Demis Hassabis, and Aron J. Cohen · 2021
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Open force field bespokefit: Automating bespoke torsion parametrization at scale
Joshua T. Horton, Simon Boothroyd, Jeffrey Wagner, Joshua A. Mitchell, Trevor Gokey, David L. Dotson, Pavan Kumar Behara, Venkata Krishnan Ramaswamy, Mark Mackey, John D. Chodera, Jamshed Anwar, David L. Mobley, and Daniel J. Cole · 2022
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The path to paxlovid, 2022
Bethany Halford · 2022
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PubChem 2023 update
Sunghwan Kim, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, Benjamin A Shoemaker, Paul A Thiessen, Bo Yu, Leonid Zaslavsky, Jian Zhang, and Evan E Bolton · 2022
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The general atomic and molecular electronic structure system (gamess): Novel methods on novel architectures
Federico Zahariev, Peng Xu, Bryce M. Westheimer, Simon Webb, Jorge Galvez Vallejo, Ananta Tiwari, Vaibhav Sundriyal, Masha Sosonkina, Jun Shen, George Schoendorff, Megan Schlinsog, Tosaporn Sattasathuchana, Klaus Ruedenberg, Luke B. Roskop, Alistair P. Rendell, David Poole, Piotr Piecuch, Buu Q. Pham, Vladimir Mironov, Joani Mato, Sam Leonard, Sarom S. Leang, Joe Ivanic, Jackson Hayes, Taylor Harville, Karthik Gururangan, Emilie Guidez, Igor S. Gerasimov, Christian Friedl, Katherine N. Ferreras, George Elliott, Dipayan Datta, Daniel Del Angel Cruz, Laura Carrington, Colleen Bertoni, Giuseppe M. J. Barca, Melisa Alkan, and Mark S. Gordon · 2023
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Quantum mechanics/molecular mechanics simulations on nvidia and amd graphics processing units
Madushanka Manathunga, Hasan Metin Aktulga, Andreas W. Götz, and Kenneth M. Jr. Merz · 2023
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ω \omega B97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double- ζ \zeta basis set
Marcel M uller, Andreas Hansen, and Stefan Grimme · 2023
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Development and benchmarking of open force field 2.0.0: The sage small molecule force field
Simon Boothroyd, Pavan Kumar Behara, Owen C. Madin, David F. Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey R. Wagner, Joshua T. Horton, David L. Dotson, Matthew W. Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel J. Cole, Michael K. Gilson, John D. Chodera, Christopher I. Bayly, Michael R. Shirts, and David L. Mobley · 2023
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Development and comprehensive benchmark of a high-quality amber-consistent small molecule force field with broad chemical space coverage for molecular modeling and free energy calculation
Bai Xue, Qingyi Yang, Qiaochu Zhang, Xiao Wan, Dong Fang, Xiaolu Lin, Guangxu Sun, Gianpaolo Gobbo, Fenglei Cao, Alan M. Mathiowetz, Benjamin J. Burke, Robert A. Kumpf, Brajesh K. Rai, Geoffrey P. F. Wood, Frank C. IV Pickard, Junmei Wang, Peiyu Zhang, Jian Ma, Yide Alan Jiang, Shuhao Wen, Xinjun Hou, Junjie Zou, and Mingjun Yang · 2023
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Nwchem: Recent and ongoing developments
Daniel Mejia-Rodriguez, Edoardo Aprà, Jochen Autschbach, Nicholas P. Bauman, Eric J. Bylaska, Niranjan Govind, Jeff R. Hammond, Karol Kowalski, Alexander Kunitsa, Ajay Panyala, Bo Peng, John J. Rehr, Huajing Song, Sergei Tretiak, Marat Valiev, and Fernando D. Vila · 2023
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Nvidia cuquantum sdk, November 2023
The cuQuantum development team · 2023
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Accelerating coupled-cluster calculations with gpus: An implementation of the density-fitted ccsd(t) approach for heterogeneous computing architectures using openmp directives
Dipayan Datta and Mark S. Gordon · 2023
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Various integral estimations and screening schemes for extended systems in pyscf, 2023
Qiming Sun · 2023
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Introducing gpu-acceleration into the python-based simulations of chemistry framework, 2024
Rui Li, Qiming Sun, Xing Zhang, and Garnet Kin-Lic Chan · 2024
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A computational framework for neural network-based variational Monte Carlo with Forward Laplacian
Ruichen Li, Haotian Ye, Du Jiang, Xuelan Wen, Chuwei Wang, Zhe Li, Xiang Li, Di He, Ji Chen, Weiluo Ren, and Liwei Wang · 2024
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