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Chemical Physics Software Collection

With the launch of the Chemical Physics Software Table of Contents section, the JCP Editors have also chosen to highlight the papers that describe computer programs and software packages used to solve computational problems across the full breadth of chemical physics published in JCP over the last several years. See a description of the Chemical Physics Software section here: https://aip.scitation.org/jcp/info/focus.

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EDITORIALS
Chemical physics software
C. David Sherrill; David E. Manolopoulos; Todd J. Martínez; Michele Ceriotti; Angelos Michaelides
https://doi.org/10.1063/5.0059886
Theoretical Methods and Algorithms
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For an ab initio calculation of the magnetic excitations: RelaxSE!
Elisa Rebolini; Marie-Bernadette Lepetit
https://doi.org/10.1063/5.0045672
Theoretical Methods and Algorithms
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KS-pies: Kohn–Sham inversion toolkit
Seungsoo Nam; Ryan J. McCarty; Hansol Park; Eunji Sim
https://doi.org/10.1063/5.0040941
Theoretical Methods and Algorithms
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Efficient implementation of atom-density representations
Félix Musil; Max Veit; Alexander Goscinski; Guillaume Fraux; Michael J. Willatt; Markus Stricker; Till Junge; Michele Ceriotti
https://doi.org/10.1063/5.0044689
Theoretical Methods and Algorithms
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PASP: Property analysis and simulation package for materials
Feng Lou; X. Y. Li; J. Y. Ji; H. Y. Yu; J. S. Feng; X. G. Gong; H. J. Xiang
https://doi.org/10.1063/5.0043703
Theoretical Methods and Algorithms
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MDBenchmark: A toolkit to optimize the performance of molecular dynamics simulations
Michael Gecht; Marc Siggel; Max Linke; Gerhard Hummer; Jürgen Köfinger
https://doi.org/10.1063/5.0019045
Theoretical Methods and Algorithms
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Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS
Szilárd Páll; Artem Zhmurov; Paul Bauer; Mark Abraham; Magnus Lundborg; Alan Gray; Berk Hess; Erik Lindahl
https://doi.org/10.1063/5.0018516
Theoretical Methods and Algorithms
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PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction
Sebastian Schwalbe; Lenz Fiedler; Jakob Kraus; Jens Kortus; Kai Trepte; Susi Lehtola
https://doi.org/10.1063/5.0012519
EDITORIALS
Electronic structure software
C. David Sherrill; David E. Manolopoulos; Todd J. Martínez; Angelos Michaelides
https://doi.org/10.1063/5.0023185
Theoretical Methods and Algorithms
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The OpenKIM processing pipeline: A cloud-based automatic material property computation engine
D. S. Karls; M. Bierbaum; A. A. Alemi; R. S. Elliott; J. P. Sethna; E. B. Tadmor
https://doi.org/10.1063/5.0014267
Theoretical Methods and Algorithms
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Creating Gaussian process regression models for molecular simulations using adaptive sampling
Matthew J. Burn; Paul L. A. Popelier
https://doi.org/10.1063/5.0017887
Theoretical Methods and Algorithms
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Scalable molecular dynamics on CPU and GPU architectures with NAMD
James C. Phillips; David J. Hardy; Julio D. C. Maia; John E. Stone; João V. Ribeiro; Rafael C. Bernardi; Ronak Buch; Giacomo Fiorin; Jérôme Hénin; Wei Jiang; Ryan McGreevy; Marcelo C. R. Melo; Brian K. Radak; Robert D. Skeel; Abhishek Singharoy; Yi Wang; Benoît Roux; Aleksei Aksimentiev; Zaida Luthey-Schulten; Laxmikant V. Kalé; Klaus Schulten; Christophe Chipot; Emad Tajkhorshid
https://doi.org/10.1063/5.0014475
Theoretical Methods and Algorithms
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Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure
Chong Peng; Cannada A. Lewis; Xiao Wang; Marjory C. Clement; Karl Pierce; Varun Rishi; Fabijan Pavošević; Samuel Slattery; Jinmei Zhang; Nakul Teke; Ashutosh Kumar; Conner Masteran; Andrey Asadchev; Justus A. Calvin; Edward F. Valeev
https://doi.org/10.1063/5.0005889
Biological Molecules and Networks
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ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field
Xiaohua Zhang; Shiv Sundram; Tomas Oppelstrup; Sara I. L. Kokkila-Schumacher; Timothy S. Carpenter; Helgi I. Ingólfsson; Frederick H. Streitz; Felice C. Lightstone; James N. Glosli
https://doi.org/10.1063/5.0014500
Theoretical Methods and Algorithms
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NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
Kai Guther; Robert J. Anderson; Nick S. Blunt; Nikolay A. Bogdanov; Deidre Cleland; Nike Dattani; Werner Dobrautz; Khaldoon Ghanem; Peter Jeszenszki; Niklas Liebermann; Giovanni Li Manni; Alexander Y. Lozovoi; Hongjun Luo; Dongxia Ma; Florian Merz; Catherine Overy; Markus Rampp; Pradipta Kumar Samanta; Lauretta R. Schwarz; James J. Shepherd; Simon D. Smart; Eugenio Vitale; Oskar Weser; George H. Booth; Ali Alavi
https://doi.org/10.1063/5.0005754
Biological Molecules and Networks
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CHARMM-GUI supports the Amber force fields
Jumin Lee; Manuel Hitzenberger; Manuel Rieger; Nathan R. Kern; Martin Zacharias; Wonpil Im
https://doi.org/10.1063/5.0012280
Theoretical Methods and Algorithms
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The CECAM electronic structure library and the modular software development paradigm
Micael J. T. Oliveira; Nick Papior; Yann Pouillon; Volker Blum; Emilio Artacho; Damien Caliste; Fabiano Corsetti; Stefano de Gironcoli; Alin M. Elena; Alberto García; Víctor M. García-Suárez; Luigi Genovese; William P. Huhn; Georg Huhs; Sebastian Kokott; Emine Küçükbenli; Ask H. Larsen; Alfio Lazzaro; Irina V. Lebedeva; Yingzhou Li; David López-Durán; Pablo López-Tarifa; Martin Lüders; Miguel A. L. Marques; Jan Minar; Stephan Mohr; Arash A. Mostofi; Alan O’Cais; Mike C. Payne; Thomas Ruh; Daniel G. A. Smith; José M. Soler; David A. Strubbe; Nicolas Tancogne-Dejean; Dominic Tildesley; Marc Torrent; Victor Wen-zhe Yu
https://doi.org/10.1063/5.0012901
Theoretical Methods and Algorithms
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Recent developments in the PySCF program package
Qiming Sun; Xing Zhang; Samragni Banerjee; Peng Bao; Marc Barbry; Nick S. Blunt; Nikolay A. Bogdanov; George H. Booth; Jia Chen; Zhi-Hao Cui; Janus J. Eriksen; Yang Gao; Sheng Guo; Jan Hermann; Matthew R. Hermes; Kevin Koh; Peter Koval; Susi Lehtola; Zhendong Li; Junzi Liu; Narbe Mardirossian; James D. McClain; Mario Motta; Bastien Mussard; Hung Q. Pham; Artem Pulkin; Wirawan Purwanto; Paul J. Robinson; Enrico Ronca; Elvira R. Sayfutyarova; Maximilian Scheurer; Henry F. Schurkus; James E. T. Smith; Chong Sun; Shi-Ning Sun; Shiv Upadhyay; Lucas K. Wagner; Xiao Wang; Alec White; James Daniel Whitfield; Mark J. Williamson; Sebastian Wouters; Jun Yang; Jason M. Yu; Tianyu Zhu; Timothy C. Berkelbach; Sandeep Sharma; Alexander Yu. Sokolov; Garnet Kin-Lic Chan
https://doi.org/10.1063/5.0006074
Theoretical Methods and Algorithms
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Infinite switch simulated tempering in force (FISST)
Michael J. Hartmann; Yuvraj Singh; Eric Vanden-Eijnden; Glen M. Hocky
https://doi.org/10.1063/5.0009280
Theoretical Methods and Algorithms
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Driving torsion scans with wavefront propagation
Yudong Qiu; Daniel G. A. Smith; Chaya D. Stern; Mudong Feng; Hyesu Jang; Lee-Ping Wang
https://doi.org/10.1063/5.0009232

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