Semantic Scholar Open Access 2020 578 sitasi

NWChem: Past, present, and future.

E. Aprá E. Bylaska W. D. Jong N. Govind K. Kowalski +109 lainnya

Lihat Sumber DOI

Abstrak

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principle-driven methodologies to model complex chemical and materials processes. Over the past few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.

Topik & Kata Kunci

Medicine Physics

Penulis (114)

E. Aprá

E. Bylaska

W. D. Jong

N. Govind

K. Kowalski

T. Straatsma

M. Valiev

H. V. Dam

Y. Alexeev

J. Anchell

V. Anisimov

Fredy W. Aquino

R. Atta-Fynn

J. Autschbach

Nicholas P. Bauman

Jeffrey C. Becca

D. Bernholdt

K. Bhaskaran-Nair

S. Bogatko

P. Borowski

Jeffery S. Boschen

J. Brabec

Adam Bruner

E. Cauet

Y. Chen

G. Chuev

C. Cramer

J. Daily

M. Deegan

T. Dunning

M. Dupuis

K. Dyall

G. Fann

Sean A. Fischer

Alexandr Fonari

H. Früuchtl

L. Gagliardi

J. Garza

Nitin Gawande

Soumen Ghosh

K. Glaesemann

A. Götz

J. Hammond

V. Helms

E. Hermes

K. Hirao

S. Hirata

M. Jacquelin

L. Jensen

B. G. Johnson

H. Jónsson

R. Kendall

Michael Klemm

R. Kobayashi

V. Konkov

S. Krishnamoorthy

M. Krishnan

Zijing Lin

R. Lins

R. Littlefield

A. Logsdail

Kenneth Lopata

W. Ma

A. Marenich

J. M. D. Campo

D. Mejía-Rodríguez

Justin E. Moore

J. Mullin

T. Nakajima

D. R. Nascimento

J. Nichols

P. Nichols

J. Nieplocha

A. O. Roza

B. Palmer

Ajay Panyala

T. Pirojsirikul

Bo Peng

R. Peverati

J. Pittner

L. Pollack

R. M. Richard

P. Sadayappan

G. Schatz

W. Shelton

Daniel W. Silverstein

Dayle M. Smith

T. Soares

D. Song

M. Swart

H. L. Taylor

G. S. Thomas

V. Tipparaju

D. Truhlar

K. Tsemekhman

T. Voorhis

Á. Vázquez-Mayagoitia

P. Verma

Oreste Villa

Abhinav Vishnu

Konstantinos D. Vogiatzis

Dunyou Wang

J. Weare

M. Williamson

T. Windus

K. Wolinski

A. Wong

Qin Wu

Chao Yang

Q. Yu

M. Zacharias

Zhiyong Zhang

Yan Zhao

R. Harrison

Format Sitasi

APA MLA BibTeX

Aprá, E., Bylaska, E., Jong, W.D., Govind, N., Kowalski, K., Straatsma, T. et al. (2020). NWChem: Past, present, and future.. https://doi.org/10.1063/5.0004997

@article{aprá2020, author = {E. Aprá and E. Bylaska and W. D. Jong and N. Govind and K. Kowalski and T. Straatsma and M. Valiev and H. V. Dam and Y. Alexeev and J. Anchell and V. Anisimov and Fredy W. Aquino and R. Atta-Fynn and J. Autschbach and Nicholas P. Bauman and Jeffrey C. Becca and D. Bernholdt and K. Bhaskaran-Nair and S. Bogatko and P. Borowski and Jeffery S. Boschen and J. Brabec and Adam Bruner and E. Cauet and Y. Chen and G. Chuev and C. Cramer and J. Daily and M. Deegan and T. Dunning and M. Dupuis and K. Dyall and G. Fann and Sean A. Fischer and Alexandr Fonari and H. Früuchtl and L. Gagliardi and J. Garza and Nitin Gawande and Soumen Ghosh and K. Glaesemann and A. Götz and J. Hammond and V. Helms and E. Hermes and K. Hirao and S. Hirata and M. Jacquelin and L. Jensen and B. G. Johnson and H. Jónsson and R. Kendall and Michael Klemm and R. Kobayashi and V. Konkov and S. Krishnamoorthy and M. Krishnan and Zijing Lin and R. Lins and R. Littlefield and A. Logsdail and Kenneth Lopata and W. Ma and A. Marenich and J. M. D. Campo and D. Mejía-Rodríguez and Justin E. Moore and J. Mullin and T. Nakajima and D. R. Nascimento and J. Nichols and P. Nichols and J. Nieplocha and A. O. Roza and B. Palmer and Ajay Panyala and T. Pirojsirikul and Bo Peng and R. Peverati and J. Pittner and L. Pollack and R. M. Richard and P. Sadayappan and G. Schatz and W. Shelton and Daniel W. Silverstein and Dayle M. Smith and T. Soares and D. Song and M. Swart and H. L. Taylor and G. S. Thomas and V. Tipparaju and D. Truhlar and K. Tsemekhman and T. Voorhis and Á. Vázquez-Mayagoitia and P. Verma and Oreste Villa and Abhinav Vishnu and Konstantinos D. Vogiatzis and Dunyou Wang and J. Weare and M. Williamson and T. Windus and K. Wolinski and A. Wong and Qin Wu and Chao Yang and Q. Yu and M. Zacharias and Zhiyong Zhang and Yan Zhao and R. Harrison}, title = {NWChem: Past, present, and future.}, year = {2020}, journal = {Semantic Scholar}, doi = {10.1063/5.0004997}, url = {https://www.semanticscholar.org/paper/a48d37d917ce28f6eb208f8348756c2ae53a8442}, }

Akses Cepat

Lihat di Sumber doi.org/10.1063/5.0004997

Informasi Jurnal

Tahun Terbit: 2020
Bahasa: en
Total Sitasi: 578×
Sumber Database: Semantic Scholar
DOI: 10.1063/5.0004997
Akses: Open Access ✓