Semantic Scholar Open Access 2021 981 sitasi

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

E. Epifanovsky A. Gilbert Xintian Feng Joonho Lee Yuezhi Mao +215 lainnya

Lihat Sumber DOI

Abstrak

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.

Topik & Kata Kunci

Medicine

Penulis (220)

E. Epifanovsky

A. Gilbert

Xintian Feng

Joonho Lee

Yuezhi Mao

N. Mardirossian

Pavel Pokhilko

Alec F. White

Marc P. Coons

A. L. Dempwolff

Zhengting Gan

D. Hait

P. Horn

Leif D Jacobson

I. Kaliman

J. Kussmann

A. Lange

K. Lao

Daniel S. Levine

Jie Liu

Simon McKenzie

Adrian F. Morrison

K. Nanda

F. Plasser

D. Rehn

M. Vidal

Zhi-Qiang You

Ying Zhu

B. Alam

Benjamin J. Albrecht

Abdulrahman Aldossary

Ethan C Alguire

J. H. Andersen

V. Athavale

Dennis Barton

K. Begam

Andrew Behn

Nicole Bellonzi

Yves A. Bernard

E. Berquist

Hugh G. A. Burton

A. Carreras

Kevin Carter-Fenk

Romit Chakraborty

Alan D. Chien

K. D. Closser

Vale Cofer-Shabica

Saswata Dasgupta

Marc de Wergifosse

Jia Deng

M. Diedenhofen

Hainam Do

S. Ehlert

Po-Tung Fang

S. Fatehi

Qing Feng

Triet Friedhoff

James R Gayvert

Qinghui Ge

Gergely Gidofalvi

Matthew B Goldey

J. Gomes

Cristina E. Gonzalez-Espinoza

Sahil Gulania

A. Gunina

M. W. Hanson-Heine

Phillip H P Harbach

A. Hauser

Michael F. Herbst

Mario Hernández Vera

Manuel Hodecker

Z. C. Holden

Shannon Houck

Xu-Feng Huang

Kerwin Hui

B. Huynh

M. Ivanov

Ádám Jász

Hyunjun Ji

Hanjie Jiang

B. Kaduk

S. Kähler

K. Khistyaev

Jaehoon Kim

Gergely Kis

P. Klunzinger

Zsuzsanna Koczor-Benda

Joong Hoon Koh

D. Kosenkov

Laura Koulias

T. Kowalczyk

C. M. Krauter

Karl Y Kue

A. Kunitsa

T. Kus

István Ladjánszki

A. Landau

K. Lawler

Daniel Lefrancois

S. Lehtola

Run R. Li

Yi‐Pei Li

Jiashu Liang

M. Liebenthal

Hung-Hsuan Lin

You-Sheng Lin

Fenglai Liu

Kuan-Yu Liu

Matthias Loipersberger

A. Luenser

A. Manjanath

P. Manohar

E. Mansoor

S. Manzer

Shan-Ping Mao

A. Marenich

Thomas Markovich

S. Mason

S. Maurer

Peter F McLaughlin

M. Menger

J. Mewes

Stefanie A. Mewes

Pierpaolo Morgante

J. W. Mullinax

Katherine J. Oosterbaan

G. Paran

Alexander C Paul

Suranjan K Paul

Fabijan Pavošević

Zheng Pei

Stefan Prager

E. Proynov

Á. Rák

E. Ramos‐Cordoba

Bhaskar Rana

A. E. Rask

Adam Rettig

R. M. Richard

F. Rob

Elliot Rossomme

Tarek Scheele

Maximilian Scheurer

Matthias Schneider

Nickolai Sergueev

S. Sharada

W. Skomorowski

David W. Small

Christopher J. Stein

Yu-Chuan Su

Eric Sundstrom

Z. Tao

Jonathan Thirman

G. Tornai

T. Tsuchimochi

N. Tubman

S. Veccham

Oleg A. Vydrov

J. Wenzel

Jonathon Witte

A. Yamada

Kun Yao

Sina Yeganeh

Shane R. Yost

Alexander Zech

Igor Ying Zhang

Xing Zhang

Yu Zhang

D. Zuev

Alán Aspuru-Guzik

A. Bell

N. Besley

K. Bravaya

B. Brooks

D. Casanova

Jeng-Da Chai

S. Coriani

C. Cramer

G. Cserey

A. DePrince

R. DiStasio

A. Dreuw

B. Dunietz

T. Furlani

W. Goddard

S. Hammes‐Schiffer

T. Head‐Gordon

W. Hehre

Chao‐Ping Hsu

Thomas-C. Jagau

Yousung Jung

A. Klamt

Jing Kong

D. Lambrecht

Wanzhen Liang

N. Mayhall

C. W. McCurdy

J. Neaton

C. Ochsenfeld

John A. Parkhill

R. Peverati

V. Rassolov

Y. Shao

L. Slipchenko

T. Stauch

R. P. Steele

Joseph E. Subotnik

A. Thom

A. Tkatchenko

D. Truhlar

T. Van Voorhis

T. Wesołowski

K. B. Whaley

H. Woodcock

P. Zimmerman

S. Faraji

P. Gill

M. Head‐Gordon

J. Herbert

A. Krylov

Format Sitasi

APA MLA BibTeX

Epifanovsky, E., Gilbert, A., Feng, X., Lee, J., Mao, Y., Mardirossian, N. et al. (2021). Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. https://doi.org/10.1063/5.0055522

@article{epifanovsky2021, author = {E. Epifanovsky and A. Gilbert and Xintian Feng and Joonho Lee and Yuezhi Mao and N. Mardirossian and Pavel Pokhilko and Alec F. White and Marc P. Coons and A. L. Dempwolff and Zhengting Gan and D. Hait and P. Horn and Leif D Jacobson and I. Kaliman and J. Kussmann and A. Lange and K. Lao and Daniel S. Levine and Jie Liu and Simon McKenzie and Adrian F. Morrison and K. Nanda and F. Plasser and D. Rehn and M. Vidal and Zhi-Qiang You and Ying Zhu and B. Alam and Benjamin J. Albrecht and Abdulrahman Aldossary and Ethan C Alguire and J. H. Andersen and V. Athavale and Dennis Barton and K. Begam and Andrew Behn and Nicole Bellonzi and Yves A. Bernard and E. Berquist and Hugh G. A. Burton and A. Carreras and Kevin Carter-Fenk and Romit Chakraborty and Alan D. Chien and K. D. Closser and Vale Cofer-Shabica and Saswata Dasgupta and Marc de Wergifosse and Jia Deng and M. Diedenhofen and Hainam Do and S. Ehlert and Po-Tung Fang and S. Fatehi and Qing Feng and Triet Friedhoff and James R Gayvert and Qinghui Ge and Gergely Gidofalvi and Matthew B Goldey and J. Gomes and Cristina E. Gonzalez-Espinoza and Sahil Gulania and A. Gunina and M. W. Hanson-Heine and Phillip H P Harbach and A. Hauser and Michael F. Herbst and Mario Hernández Vera and Manuel Hodecker and Z. C. Holden and Shannon Houck and Xu-Feng Huang and Kerwin Hui and B. Huynh and M. Ivanov and Ádám Jász and Hyunjun Ji and Hanjie Jiang and B. Kaduk and S. Kähler and K. Khistyaev and Jaehoon Kim and Gergely Kis and P. Klunzinger and Zsuzsanna Koczor-Benda and Joong Hoon Koh and D. Kosenkov and Laura Koulias and T. Kowalczyk and C. M. Krauter and Karl Y Kue and A. Kunitsa and T. Kus and István Ladjánszki and A. Landau and K. Lawler and Daniel Lefrancois and S. Lehtola and Run R. Li and Yi‐Pei Li and Jiashu Liang and M. Liebenthal and Hung-Hsuan Lin and You-Sheng Lin and Fenglai Liu and Kuan-Yu Liu and Matthias Loipersberger and A. Luenser and A. Manjanath and P. Manohar and E. Mansoor and S. Manzer and Shan-Ping Mao and A. Marenich and Thomas Markovich and S. Mason and S. Maurer and Peter F McLaughlin and M. Menger and J. Mewes and Stefanie A. Mewes and Pierpaolo Morgante and J. W. Mullinax and Katherine J. Oosterbaan and G. Paran and Alexander C Paul and Suranjan K Paul and Fabijan Pavošević and Zheng Pei and Stefan Prager and E. Proynov and Á. Rák and E. Ramos‐Cordoba and Bhaskar Rana and A. E. Rask and Adam Rettig and R. M. Richard and F. Rob and Elliot Rossomme and Tarek Scheele and Maximilian Scheurer and Matthias Schneider and Nickolai Sergueev and S. Sharada and W. Skomorowski and David W. Small and Christopher J. Stein and Yu-Chuan Su and Eric Sundstrom and Z. Tao and Jonathan Thirman and G. Tornai and T. Tsuchimochi and N. Tubman and S. Veccham and Oleg A. Vydrov and J. Wenzel and Jonathon Witte and A. Yamada and Kun Yao and Sina Yeganeh and Shane R. Yost and Alexander Zech and Igor Ying Zhang and Xing Zhang and Yu Zhang and D. Zuev and Alán Aspuru-Guzik and A. Bell and N. Besley and K. Bravaya and B. Brooks and D. Casanova and Jeng-Da Chai and S. Coriani and C. Cramer and G. Cserey and A. DePrince and R. DiStasio and A. Dreuw and B. Dunietz and T. Furlani and W. Goddard and S. Hammes‐Schiffer and T. Head‐Gordon and W. Hehre and Chao‐Ping Hsu and Thomas-C. Jagau and Yousung Jung and A. Klamt and Jing Kong and D. Lambrecht and Wanzhen Liang and N. Mayhall and C. W. McCurdy and J. Neaton and C. Ochsenfeld and John A. Parkhill and R. Peverati and V. Rassolov and Y. Shao and L. Slipchenko and T. Stauch and R. P. Steele and Joseph E. Subotnik and A. Thom and A. Tkatchenko and D. Truhlar and T. Van Voorhis and T. Wesołowski and K. B. Whaley and H. Woodcock and P. Zimmerman and S. Faraji and P. Gill and M. Head‐Gordon and J. Herbert and A. Krylov}, title = {Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package}, year = {2021}, journal = {Semantic Scholar}, doi = {10.1063/5.0055522}, url = {https://www.semanticscholar.org/paper/2bc814b27312dbf0f4d54950aef651f58a185cdc}, }

Akses Cepat

Lihat di Sumber doi.org/10.1063/5.0055522

Informasi Jurnal

Tahun Terbit: 2021
Bahasa: en
Total Sitasi: 981×
Sumber Database: Semantic Scholar
DOI: 10.1063/5.0055522
Akses: Open Access ✓