Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky; Saswata Dasgupta; Joe Gomes; Andrew T. B Gilbert; Stephen Mason; Xintian Feng; Joonho Lee; Yuezhi Mao; Narbe Mardirossian; Pavel Pokhilko; Alec F White; Marc P Coons; Adrian L Dempwolff; Zhengting Gan; Diptarka Hait; Paul R Horn; Leif D Jacobson; Ilya Kaliman; Jörg Kussmann; Adrian W Lange; Ka Un Lao; Daniel S Levine; Jie Liu; Simon C McKenzie; Adrian F Morrison; Kaushik D Nanda; Felix Plasser; Dirk R Rehn; Marta L Vidal; Zhi-Qiang You; Ying Zhu; Bushra Alam; Benjamin J Albrecht; Abdulrahman Aldossary; Ethan Alguire; Josefine H Andersen; Vishikh Athavale; Dennis Barton; Nicole Bellonzi; Yves A Bernard; Eric J Berquist; Khadiza Begam; Andrew Behn; Hugh G. A Burton; Abel Carreras; Kevin Carter-Fenk; Romit Chakraborty; Alan D Chien; Kristina D Closser; Vale Cofer-Shabica; Marc de Wergifosse; Jia Deng; Michael Diedenhofen; Hainam Do; Sebastian Ehlert; Po-Tung Fang; Shervin Fatehi; Qingguo Feng; Triet Friedhoff; James Gayvert; Qinghui Ge; Gergely Gidofalvi; Matthew Goldey; Cristina E González-Espinoza; Sahil Gulania; Anastasia O Gunina; Magnus W. D Hanson-Heine; Phillip H. P Harbach; Andreas Hauser; Michael F Herbst; Mario Hernández Vera; Manuel Hodecker; Zachary C Holden; Shannon Houck; Xunkun Huang; Kerwin Hui; Bang C Huynh; Maxim Ivanov; Ádám Jász; Hyunjun Ji; Hanjie Jiang; Benjamin Kaduk; Sven Kähler; Kirill Khistyaev; Jaehoon Kim; Gergely Kis; Phil Klunzinger; Zsuzsanna Koczor-Benda; Joong Hoon Koh; Dimitri Kosenkov; Laura Koulias; Tim Kowalczyk; Caroline M Krauter; Karl Kue; Alexander Kunitsa; Thomas Kus; István Ladjánszki; Arie Landau; Keith V Lawler; Daniel Lefrancois; Susi Lehtola; Run R Li; Yi-Pei Li; Jiashu Liang; Marcus Liebenthal; Hung-Hsuan Lin; You-Sheng Lin; Fenglai Liu; Kuan-Yu Liu; Matthias Loipersberger; Arne Luenser; Aaditya Manjanath; Prashant Manohar; Erum Mansoor; Sam F Manzer; Shan-Ping Mao; Aleksandr V Marenich; Thomas Markovich; Simon A Maurer; Peter F McLaughlin; Maximilian F. S. J Menger; Jan-Michael Mewes; Stefanie A Mewes; Pierpaolo Morgante; J. Wayne Mullinax; Katherine J Oosterbaan; Garrette Paran; Alexander C Paul; Suranjan K Paul; Fabijan Pavošević; Zheng Pei; Stefan Prager; Emil I Proynov; Ádám Rák; Eloy Ramos-Cordoba; Bhaskar Rana; Alan E Rask; Adam Rettig; Ryan M Richard; Fazle Rob; Elliot Rossomme; Tarek Scheele; Maximilian Scheurer; Matthias Schneider; Nickolai Sergueev; Shaama M Sharada; Wojciech Skomorowski; David W Small; Christopher J Stein; Yu-Chuan Su; Eric J Sundstrom; Zhen Tao; Jonathan Thirman; Gábor J Tornai; Takashi Tsuchimochi; Norm M Tubman; Srimukh Prasad Veccham; Oleg Vydrov; Jan Wenzel; Jon Witte; Atsushi Yamada; Kun Yao; Sina Yeganeh; Shane R Yost; Alexander Zech; Igor Ying Zhang; Xing Zhang; Yu Zhang; Dmitry Zuev; Alán Aspuru-Guzik; Alexis T Bell; Nicholas A Besley; Ksenia B Bravaya; Bernard R Brooks; David Casanova; Jeng-Da Chai; Sonia Coriani; Christopher J Cramer; György Cserey; A. Eugene DePrince; Robert A DiStasio; Andreas Dreuw; Barry D Dunietz; Thomas R Furlani; William A Goddard; Sharon Hammes-Schiffer; Teresa Head-Gordon; Warren J Hehre; Chao-Ping Hsu; Thomas-C Jagau; Yousung Jung; Andreas Klamt; Jing Kong; Daniel S Lambrecht; WanZhen Liang; Nicholas J Mayhall; C. William McCurdy; Jeffrey B Neaton; Christian Ochsenfeld; John A Parkhill; Roberto Peverati; Vitaly A Rassolov; Yihan Shao; Lyudmila V Slipchenko; Tim Stauch; Ryan P Steele; Joseph E Subotnik; Alex J. W Thom; Alexandre Tkatchenko; Donald G Truhlar; Troy Van Voorhis; Tomasz A Wesolowski; K. Birgitta Whaley; H. Lee Woodcock; Paul M Zimmerman; Shirin Faraji; Peter M. W Gill; Martin Head-Gordon; John M Herbert; Anna I Krylov

doi:10.1063/5.0055522

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Journal article

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Saswata Dasgupta, Joe Gomes, Andrew T. B Gilbert, Stephen Mason, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, …

Vol.155(8), 084801

08-28-2021

DOI: https://doi.org/10.1063/5.0055522

PMID: 34470363

Abstract

ABSTRACT This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design.

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Title: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Creators: Evgeny Epifanovsky
Saswata Dasgupta
Joe Gomes
Andrew T. B Gilbert
Stephen Mason
Xintian Feng
Joonho Lee
Yuezhi Mao
Narbe Mardirossian
Pavel Pokhilko
Alec F White
Marc P Coons
Adrian L Dempwolff
Zhengting Gan
Diptarka Hait
Paul R Horn
Leif D Jacobson
Ilya Kaliman
Jörg Kussmann
Adrian W Lange
Ka Un Lao
Daniel S Levine
Jie Liu
Simon C McKenzie
Adrian F Morrison
Kaushik D Nanda
Felix Plasser
Dirk R Rehn
Marta L Vidal
Zhi-Qiang You
Ying Zhu
Bushra Alam
Benjamin J Albrecht
Abdulrahman Aldossary
Ethan Alguire
Josefine H Andersen
Vishikh Athavale
Dennis Barton
Nicole Bellonzi
Yves A Bernard
Eric J Berquist
Khadiza Begam
Andrew Behn
Hugh G. A Burton
Abel Carreras
Kevin Carter-Fenk
Romit Chakraborty
Alan D Chien
Kristina D Closser
Vale Cofer-Shabica
Marc de Wergifosse
Jia Deng
Michael Diedenhofen
Hainam Do
Sebastian Ehlert
Po-Tung Fang
Shervin Fatehi
Qingguo Feng
Triet Friedhoff
James Gayvert
Qinghui Ge
Gergely Gidofalvi
Matthew Goldey
Cristina E González-Espinoza
Sahil Gulania
Anastasia O Gunina
Magnus W. D Hanson-Heine
Phillip H. P Harbach
Andreas Hauser
Michael F Herbst
Mario Hernández Vera
Manuel Hodecker
Zachary C Holden
Shannon Houck
Xunkun Huang
Kerwin Hui
Bang C Huynh
Maxim Ivanov
Ádám Jász
Hyunjun Ji
Hanjie Jiang
Benjamin Kaduk
Sven Kähler
Kirill Khistyaev
Jaehoon Kim
Gergely Kis
Phil Klunzinger
Zsuzsanna Koczor-Benda
Joong Hoon Koh
Dimitri Kosenkov
Laura Koulias
Tim Kowalczyk
Caroline M Krauter
Karl Kue
Alexander Kunitsa
Thomas Kus
István Ladjánszki
Arie Landau
Keith V Lawler
Daniel Lefrancois
Susi Lehtola
Run R Li
Yi-Pei Li
Jiashu Liang
Marcus Liebenthal
Hung-Hsuan Lin
You-Sheng Lin
Fenglai Liu
Kuan-Yu Liu
Matthias Loipersberger
Arne Luenser
Aaditya Manjanath
Prashant Manohar
Erum Mansoor
Sam F Manzer
Shan-Ping Mao
Aleksandr V Marenich
Thomas Markovich
Simon A Maurer
Peter F McLaughlin
Maximilian F. S. J Menger
Jan-Michael Mewes
Stefanie A Mewes
Pierpaolo Morgante
J. Wayne Mullinax
Katherine J Oosterbaan
Garrette Paran
Alexander C Paul
Suranjan K Paul
Fabijan Pavošević
Zheng Pei
Stefan Prager
Emil I Proynov
Ádám Rák
Eloy Ramos-Cordoba
Bhaskar Rana
Alan E Rask
Adam Rettig
Ryan M Richard
Fazle Rob
Elliot Rossomme
Tarek Scheele
Maximilian Scheurer
Matthias Schneider
Nickolai Sergueev
Shaama M Sharada
Wojciech Skomorowski
David W Small
Christopher J Stein
Yu-Chuan Su
Eric J Sundstrom
Zhen Tao
Jonathan Thirman
Gábor J Tornai
Takashi Tsuchimochi
Norm M Tubman
Srimukh Prasad Veccham
Oleg Vydrov
Jan Wenzel
Jon Witte
Atsushi Yamada
Kun Yao
Sina Yeganeh
Shane R Yost
Alexander Zech
Igor Ying Zhang
Xing Zhang
Yu Zhang
Dmitry Zuev
Alán Aspuru-Guzik
Alexis T Bell
Nicholas A Besley
Ksenia B Bravaya
Bernard R Brooks
David Casanova
Jeng-Da Chai
Sonia Coriani
Christopher J Cramer
György Cserey
A. Eugene DePrince
Robert A DiStasio
Andreas Dreuw
Barry D Dunietz
Thomas R Furlani
William A Goddard
Sharon Hammes-Schiffer
Teresa Head-Gordon
Warren J Hehre
Chao-Ping Hsu
Thomas-C Jagau
Yousung Jung
Andreas Klamt
Jing Kong
Daniel S Lambrecht
WanZhen Liang
Nicholas J Mayhall
C. William McCurdy
Jeffrey B Neaton
Christian Ochsenfeld
John A Parkhill
Roberto Peverati
Vitaly A Rassolov
Yihan Shao
Lyudmila V Slipchenko
Tim Stauch
Ryan P Steele
Joseph E Subotnik
Alex J. W Thom
Alexandre Tkatchenko
Donald G Truhlar
Troy Van Voorhis
Tomasz A Wesolowski
K. Birgitta Whaley
H. Lee Woodcock
Paul M Zimmerman
Shirin Faraji
Peter M. W Gill
Martin Head-Gordon
John M Herbert
Anna I Krylov
Publication Details: Vol.155(8), 084801
Publisher: AIP Publishing; MELVILLE
Number of pages: 59
Grant note: SBIR grants from the National Institutes of Health: R43GM096678, R43GM121126, R43GM126804, R43GM128480, R43GM133270, R44GM076847, R44GM081928, R44GM084555, R44GM121126, R44GM128480 Department of Energy: DE-SC0011297, DE-SC0021568 Department of Defense: W911NF-14-P-0032, W911NF-16C0124, W911NF-19-C0048 Department of EnergyNational Science FoundationArmy Research OfficeNational Heart Lung and Blood Institute: ZIHHL001052
Electronic structure software development at Q-Chem has been supported during the period reviewed in this paper by SBIR grants from the National Institutes of Health (Grants Nos. R43GM096678, R43GM121126, R43GM126804, R43GM128480, R43GM133270, R44GM076847, R44GM081928, R44GM084555, R44GM121126, and R44GM128480), the Department of Energy (Grant Nos. DE-SC0011297 and DE-SC0021568), and the Department of Defense (Grant Nos. W911NF-14-P-0032, W911NF-16C0124, and W911NF-19-C0048). In addition, the academic research groups that have contributed to Q-Chem have been supported within the U.S. by grants from the Department of Energy, the National Science Foundation, the Army Research Office, and other Federal agencies as well as by the corresponding national agencies in other countries, as acknowledged in the respective original publications.
Identifiers: 99383813846006570
Academic Unit: Department of Chemistry & Physics
Language: English
Resource Type: Journal article

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

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