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Modular and Interoperable Software for Chemical Physics

Reusable and interoperable software modules are revolutionizing software development in chemical physics. Self-contained codes that replicate features lead to enormous duplication of effort and difficulty in adapting to changing theoretical methods and computer hardware. Thus, developers are increasingly using a “divide and conquer” approach, where experts in sub-domains provide small well-defined software solutions for particular tasks. In tandem, researchers are making programs more interoperable to allow features of multiple programs to be applied to a problem. This Special Topic issue of JCP celebrates such software. Papers should describe software that is currently available, and its theoretical basis, software design philosophy, and algorithmic or numerical details. Discussion of the licensing, maintenance strategies, and distribution mechanisms is encouraged. Descriptions of stand-alone packages or general tools without a clearly demonstrated applicability to chemical physics are not suitable for this issue.

Guest Editors: Lori Burns, Devin Matthews, Emilio Artacho, with JCP Editors David Sherrill and Michele Ceriotti.

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David S. Cerutti; Rafal Wiewiora; Simon Boothroyd; Woody Sherman
John P. Pederson; Jesse G. McDaniel
David Beyer; Paola B. Torres; Sebastian P. Pineda; Claudio F. Narambuena; Jean-Noël Grad; Peter Košovan; Pablo M. Blanco
Andrej Antalík; Andrea Levy; Sonata Kvedaravičiūtė; Sophia K. Johnson; David Carrasco-Busturia; Bharath Raghavan; François Mouvet; Angela Acocella; Sambit Das; Vikram Gavini; Davide Mandelli; Emiliano Ippoliti; Simone Meloni; Paolo Carloni; Ursula Rothlisberger; Jógvan Magnus Haugaard Olsen
Stephen M. Goodlett; Nathaniel L. Kitzmiller; Justin M. Turney; Henry F. Schaefer, III
Rose A. Gogal; Aaron J. Nessler; Andrew C. Thiel; Hernan V. Bernabe; Rae A. Corrigan Grove; Leah M. Cousineau; Jacob M. Litman; Jacob M. Miller; Guowei Qi; Matthew J. Speranza; Mallory R. Tollefson; Timothy D. Fenn; Jacob J. Michaelson; Okimasa Okada; Jean-Philip Piquemal; Jay W. Ponder; Jana Shen; Richard J. H. Smith; Wei Yang; Pengyu Ren; Michael J. Schnieders
Pavel Stishenko; Adam McSloy; Berk Onat; Ben Hourahine; Reinhard J. Maurer; James R. Kermode; Andrew Logsdail
Andrey Asadchev; Edward F. Valeev
Yunlin Zeng; Anna Pavlova; Philip M. Nelson; Zachary L. Glick; Lan Yang; Yui Tik Pang; Mariano Spivak; Giuseppe Licari; Emad Tajkhorshid; C. David Sherrill; James C. Gumbart
Yujun Tao; Timothy J. Giese; Şölen Ekesan; Jinzhe Zeng; Bálint Aradi; Ben Hourahine; Hasan Metin Aktulga; Andreas W. Götz; Kenneth M. Merz, Jr.; Darrin M. York
Thomas Weymuth; Jan P. Unsleber; Paul L. Türtscher; Miguel Steiner; Jan-Grimo Sobez; Charlotte H. Müller; Maximilian Mörchen; Veronika Klasovita; Stephanie A. Grimmel; Marco Eckhoff; Katja-Sophia Csizi; Francesco Bosia; Moritz Bensberg; Markus Reiher
Atsushi Togo; Atsuto Seko
T. A. Barnes; S. Ellis; J. Chen; S. J. Plimpton; J. A. Nash
Christopher J. Woods; Lester O. Hedges; Adrian J. Mulholland; Maturos Malaisree; Paolo Tosco; Hannes H. Loeffler; Miroslav Suruzhon; Matthew Burman; Sofia Bariami; Stefano Bosisio; Gaetano Calabro; Finlay Clark; Antonia S. J. S. Mey; Julien Michel
Jan Řezáč; Outi Vilhelmiina Kontkanen; Martin Nováček
Guillaume Le Breton; Oriane Bonhomme; Emmanuel Benichou; Claire Loison
Qiming Sun
Alireza Tehrani; Xiaotian Derrick Yang; Marco Martínez-González; Leila Pujal; Raymundo Hernández-Esparza; Matthew Chan; Esteban Vöhringer-Martinez; Toon Verstraelen; Paul W. Ayers; Farnaz Heidar-Zadeh
P. Salvador; E. Ramos-Cordoba; M. Montilla; L. Pujal; M. Gimferrer
Jorge Nochebuena; Andrew C. Simmonett; G. Andrés Cisneros
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