NWChem: Past, present, and future

E Aprà¹, E J Bylaska¹, W A de Jong², N Govind¹, K Kowalski¹, T P Straatsma³, M Valiev¹, H J J van Dam⁴, Y Alexeev⁵, J Anchell⁶, V Anisimov⁵, F W Aquino⁷, R Atta-Fynn⁸, J Autschbach⁹, N P Bauman¹, J C Becca¹⁰, D E Bernholdt¹¹, K Bhaskaran-Nair¹², S Bogatko¹³, P Borowski¹⁴, J Boschen¹⁵, J Brabec¹⁶, A Bruner¹⁷, E Cauët¹⁸, Y Chen¹⁹, G N Chuev²⁰, C J Cramer²¹, J Daily¹, M J O Deegan²², T H Dunning Jr²³, M Dupuis⁹, K G Dyall²⁴, G I Fann¹¹, S A Fischer²⁵, A Fonari²⁶, H Früchtl²⁷, L Gagliardi²¹, J Garza²⁸, N Gawande¹, S Ghosh²⁹, K Glaesemann¹, A W Götz³⁰, J Hammond⁶, V Helms³¹, E D Hermes³², K Hirao³³, S Hirata³⁴, M Jacquelin², L Jensen¹⁰, B G Johnson³⁵, H Jónsson³⁶, R A Kendall¹¹, M Klemm⁶, R Kobayashi³⁷, V Konkov³⁸, S Krishnamoorthy¹, M Krishnan¹⁹, Z Lin³⁹, R D Lins⁴⁰, R J Littlefield⁴¹, A J Logsdail⁴², K Lopata⁴³, W Ma⁴⁴, A V Marenich²¹, J Martin Del Campo⁴⁵, D Mejia-Rodriguez⁴⁶, J E Moore⁶, J M Mullin⁴⁷, T Nakajima⁴⁸, D R Nascimento¹, J A Nichols¹¹, P J Nichols⁴⁹, J Nieplocha¹, A Otero-de-la-Roza⁵⁰, B Palmer¹, A Panyala¹, T Pirojsirikul⁵¹, B Peng¹, R Peverati³⁸, J Pittner⁵², L Pollack⁵³, R M Richard⁵⁴, P Sadayappan⁵⁵, G C Schatz⁵⁶, W A Shelton⁵⁷, D W Silverstein⁵⁸, D M A Smith⁶, T A Soares⁵⁹, D Song¹, M Swart⁶⁰, H L Taylor⁶¹, G S Thomas¹, V Tipparaju⁶², D G Truhlar²¹, K Tsemekhman⁶³, T Van Voorhis⁶⁴, Á Vázquez-Mayagoitia⁵, P Verma⁶⁵, O Villa⁶⁶, A Vishnu¹, K D Vogiatzis⁶⁷, D Wang⁶⁸, J H Weare⁶⁹, M J Williamson⁷⁰, T L Windus⁷¹, K Woliński¹⁴, A T Wong⁷², Q Wu⁴, C Yang², Q Yu⁷³, M Zacharias⁷⁴, Z Zhang⁷⁵, Y Zhao⁷⁶, R J Harrison⁷⁷

Affiliations

¹ Pacific Northwest National Laboratory, Richland, Washington 99352, USA.
² Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
³ National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
⁴ Brookhaven National Laboratory, Upton, New York 11973, USA.
⁵ Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA.
⁶ Intel Corporation, Santa Clara, California 95054, USA.
⁷ QSimulate, Cambridge, Massachusetts 02139, USA.
⁸ Department of Physics, The University of Texas at Arlington, Arlington, Texas 76019, USA.
⁹ Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260, USA.
¹⁰ Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
¹¹ Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
¹² Washington University, St. Louis, Missouri 63130, USA.
¹³ 4G Clinical, Wellesley, Massachusetts 02481, USA.
¹⁴ Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, 20-031 Lublin, Poland.
¹⁵ Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
¹⁶ J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, 18223 Prague 8, Czech Republic.
¹⁷ Department of Chemistry and Physics, University of Tennessee at Martin, Martin, Tennessee 38238, USA.
¹⁸ Service de Chimie Quantique et Photophysique (CP 160/09), Université libre de Bruxelles, B-1050 Brussels, Belgium.
¹⁹ Facebook, Menlo Park, California 94025, USA.
²⁰ Institute of Theoretical and Experimental Biophysics, Russian Academy of Science, Pushchino, Moscow Region 142290, Russia.
²¹ Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA.
²² SKAO, Jodrell Bank Observatory, Macclesfield SK11 9DL, United Kingdom.
²³ Department of Chemistry, University of Washington, Seattle, Washington 98195, USA.
²⁴ Dirac Solutions, Portland, Oregon 97229, USA.
²⁵ Chemistry Division, U. S. Naval Research Laboratory, Washington, DC 20375, USA.
²⁶ School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
²⁷ EaStCHEM and School of Chemistry, University of St. Andrews, St. Andrews KY16 9ST, United Kingdom.
²⁸ Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Col. Vicentina, Iztapalapa, C.P. 09340 Ciudad de México, Mexico.
²⁹ Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 5545, USA.
³⁰ San Diego Supercomputer Center, University of California, San Diego, La Jolla, California 92093, USA.
³¹ Center for Bioinformatics, Saarland University, D-66041 Saarbrücken, Germany.
³² Combustion Research Facility, Sandia National Laboratories, Livermore, California 94551, USA.
³³ Next-generation Molecular Theory Unit, Advanced Science Institute, RIKEN, Saitama 351-0198, Japan.
³⁴ Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
³⁵ Acrobatiq, Pittsburgh, Pennsylvania 15206, USA.
³⁶ Faculty of Physical Sciences, University of Iceland, Reykjavík, Iceland and Department of Applied Physics, Aalto University, FI-00076 Aalto, Espoo, Finland.
³⁷ ANU Supercomputer Facility, Australian National University, Canberra, Australia.
³⁸ Chemistry Program, Florida Institute of Technology, Melbourne, Florida 32901, USA.
³⁹ Department of Physics, University of Science and Technology of China, Hefei, China.
⁴⁰ Aggeu Magalhaes Institute, Oswaldo Cruz Foundation, Recife, Brazil.
⁴¹ Zerene Systems LLC, Richland, Washington 99354, USA.
⁴² Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff, Wales CF10 3AT, United Kingdom.
⁴³ Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803, USA.
⁴⁴ Institute of Software, Chinese Academy of Sciences, Beijing, China.
⁴⁵ Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México City, Mexico.
⁴⁶ Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida 32611, USA.
⁴⁷ DCI-Solutions, Aberdeen Proving Ground, Maryland 21005, USA.
⁴⁸ Computational Molecular Science Research Team, RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan.
⁴⁹ Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
⁵⁰ Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain.
⁵¹ Department of Chemistry, Prince of Songkla University, Hat Yai, Songkhla 90112, Thailand.
⁵² J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., 18223 Prague 8, Czech Republic.
⁵³ StudyPoint, Boston, Massachusetts 02114, USA.
⁵⁴ Ames Laboratory, Ames, Iowa 50011, USA.
⁵⁵ School of Computing, University of Utah, Salt Lake City, Utah 84112, USA.
⁵⁶ Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA.
⁵⁷ Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803, USA.
⁵⁸ Universal Display Corporation, Ewing, New Jersey 08618, USA.
⁵⁹ Dept. of Fundamental Chemistry, Universidade Federal de Pernambuco, Recife, Brazil.
⁶⁰ ICREA, 08010 Barcelona, Spain and Universitat Girona, Institut de Química Computacional i Catàlisi, Campus Montilivi, 17003 Girona, Spain.
⁶¹ CD-adapco/Siemens, Melville, New York 11747, USA.
⁶² Cray Inc., Bloomington, Minnesota 55425, USA.
⁶³ Gympass, New York, New York 10013, USA.
⁶⁴ Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
⁶⁵ 1QBit, Vancouver, British Columbia V6E 4B1, Canada.
⁶⁶ NVIDIA, Santa Clara, California 95051, USA.
⁶⁷ Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, USA.
⁶⁸ College of Physics and Electronics, Shandong Normal University, Jinan, Shandong 250014, China.
⁶⁹ Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA.
⁷⁰ Department of Chemistry, Cambridge University, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
⁷¹ Department of Chemistry, Iowa State University and Ames Laboratory, Ames, Iowa 50011, USA.
⁷² Qwil, San Francisco, California 94107, USA.
⁷³ AMD, Santa Clara, California 95054, USA.
⁷⁴ Department of Physics, Technical University of Munich, 85748 Garching, Germany.
⁷⁵ Stanford Research Computing Center, Stanford University, Stanford, California 94305, USA.
⁷⁶ State Key Laboratory of Silicate Materials for Architectures, International School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China.
⁷⁷ Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA.

PMID: 32414274
DOI: 10.1063/5.0004997

Free article

NWChem: Past, present, and future

E Aprà et al. J Chem Phys. 2020.

Free article

. 2020 May 14;152(18):184102.

doi: 10.1063/5.0004997.

Authors

Affiliations

¹ Pacific Northwest National Laboratory, Richland, Washington 99352, USA.
² Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
³ National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
⁴ Brookhaven National Laboratory, Upton, New York 11973, USA.
⁵ Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA.
⁶ Intel Corporation, Santa Clara, California 95054, USA.
⁷ QSimulate, Cambridge, Massachusetts 02139, USA.
⁸ Department of Physics, The University of Texas at Arlington, Arlington, Texas 76019, USA.
⁹ Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260, USA.
¹⁰ Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
¹¹ Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
¹² Washington University, St. Louis, Missouri 63130, USA.
¹³ 4G Clinical, Wellesley, Massachusetts 02481, USA.
¹⁴ Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, 20-031 Lublin, Poland.
¹⁵ Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
¹⁶ J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, 18223 Prague 8, Czech Republic.
¹⁷ Department of Chemistry and Physics, University of Tennessee at Martin, Martin, Tennessee 38238, USA.
¹⁸ Service de Chimie Quantique et Photophysique (CP 160/09), Université libre de Bruxelles, B-1050 Brussels, Belgium.
¹⁹ Facebook, Menlo Park, California 94025, USA.
²⁰ Institute of Theoretical and Experimental Biophysics, Russian Academy of Science, Pushchino, Moscow Region 142290, Russia.
²¹ Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA.
²² SKAO, Jodrell Bank Observatory, Macclesfield SK11 9DL, United Kingdom.
²³ Department of Chemistry, University of Washington, Seattle, Washington 98195, USA.
²⁴ Dirac Solutions, Portland, Oregon 97229, USA.
²⁵ Chemistry Division, U. S. Naval Research Laboratory, Washington, DC 20375, USA.
²⁶ School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
²⁷ EaStCHEM and School of Chemistry, University of St. Andrews, St. Andrews KY16 9ST, United Kingdom.
²⁸ Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Col. Vicentina, Iztapalapa, C.P. 09340 Ciudad de México, Mexico.
²⁹ Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 5545, USA.
³⁰ San Diego Supercomputer Center, University of California, San Diego, La Jolla, California 92093, USA.
³¹ Center for Bioinformatics, Saarland University, D-66041 Saarbrücken, Germany.
³² Combustion Research Facility, Sandia National Laboratories, Livermore, California 94551, USA.
³³ Next-generation Molecular Theory Unit, Advanced Science Institute, RIKEN, Saitama 351-0198, Japan.
³⁴ Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
³⁵ Acrobatiq, Pittsburgh, Pennsylvania 15206, USA.
³⁶ Faculty of Physical Sciences, University of Iceland, Reykjavík, Iceland and Department of Applied Physics, Aalto University, FI-00076 Aalto, Espoo, Finland.
³⁷ ANU Supercomputer Facility, Australian National University, Canberra, Australia.
³⁸ Chemistry Program, Florida Institute of Technology, Melbourne, Florida 32901, USA.
³⁹ Department of Physics, University of Science and Technology of China, Hefei, China.
⁴⁰ Aggeu Magalhaes Institute, Oswaldo Cruz Foundation, Recife, Brazil.
⁴¹ Zerene Systems LLC, Richland, Washington 99354, USA.
⁴² Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff, Wales CF10 3AT, United Kingdom.
⁴³ Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803, USA.
⁴⁴ Institute of Software, Chinese Academy of Sciences, Beijing, China.
⁴⁵ Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México City, Mexico.
⁴⁶ Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida 32611, USA.
⁴⁷ DCI-Solutions, Aberdeen Proving Ground, Maryland 21005, USA.
⁴⁸ Computational Molecular Science Research Team, RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan.
⁴⁹ Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
⁵⁰ Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain.
⁵¹ Department of Chemistry, Prince of Songkla University, Hat Yai, Songkhla 90112, Thailand.
⁵² J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., 18223 Prague 8, Czech Republic.
⁵³ StudyPoint, Boston, Massachusetts 02114, USA.
⁵⁴ Ames Laboratory, Ames, Iowa 50011, USA.
⁵⁵ School of Computing, University of Utah, Salt Lake City, Utah 84112, USA.
⁵⁶ Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA.
⁵⁷ Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803, USA.
⁵⁸ Universal Display Corporation, Ewing, New Jersey 08618, USA.
⁵⁹ Dept. of Fundamental Chemistry, Universidade Federal de Pernambuco, Recife, Brazil.
⁶⁰ ICREA, 08010 Barcelona, Spain and Universitat Girona, Institut de Química Computacional i Catàlisi, Campus Montilivi, 17003 Girona, Spain.
⁶¹ CD-adapco/Siemens, Melville, New York 11747, USA.
⁶² Cray Inc., Bloomington, Minnesota 55425, USA.
⁶³ Gympass, New York, New York 10013, USA.
⁶⁴ Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
⁶⁵ 1QBit, Vancouver, British Columbia V6E 4B1, Canada.
⁶⁶ NVIDIA, Santa Clara, California 95051, USA.
⁶⁷ Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, USA.
⁶⁸ College of Physics and Electronics, Shandong Normal University, Jinan, Shandong 250014, China.
⁶⁹ Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA.
⁷⁰ Department of Chemistry, Cambridge University, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
⁷¹ Department of Chemistry, Iowa State University and Ames Laboratory, Ames, Iowa 50011, USA.
⁷² Qwil, San Francisco, California 94107, USA.
⁷³ AMD, Santa Clara, California 95054, USA.
⁷⁴ Department of Physics, Technical University of Munich, 85748 Garching, Germany.
⁷⁵ Stanford Research Computing Center, Stanford University, Stanford, California 94305, USA.
⁷⁶ State Key Laboratory of Silicate Materials for Architectures, International School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China.
⁷⁷ Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA.

PMID: 32414274
DOI: 10.1063/5.0004997

Abstract

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.

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NWChem: Past, present, and future

Affiliations

NWChem: Past, present, and future

Authors

Affiliations

Abstract

LinkOut - more resources

Full Text Sources

Other Literature Sources

Miscellaneous