NWChem: Past, present, and future
Status PubMed-not-MEDLINE Jazyk angličtina Země Spojené státy americké Médium print
Typ dokumentu časopisecké články
PubMed
32414274
DOI
10.1063/5.0004997
Knihovny.cz E-zdroje
- Publikační typ
- časopisecké články MeSH
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.
Acrobatiq Pittsburgh Pennsylvania 15206 USA
Aggeu Magalhaes Institute Oswaldo Cruz Foundation Recife Brazil
AMD Santa Clara California 95054 USA
Ames Laboratory Ames Iowa 50011 USA
ANU Supercomputer Facility Australian National University Canberra Australia
Argonne Leadership Computing Facility Argonne National Laboratory Argonne Illinois 60439 USA
Brookhaven National Laboratory Upton New York 11973 USA
Cain Department of Chemical Engineering Louisiana State University Baton Rouge Louisiana 70803 USA
CD adapco Siemens Melville New York 11747 USA
Center for Bioinformatics Saarland University D 66041 Saarbrücken Germany
Chemistry Division U S Naval Research Laboratory Washington DC 20375 USA
Chemistry Program Florida Institute of Technology Melbourne Florida 32901 USA
College of Physics and Electronics Shandong Normal University Jinan Shandong 250014 China
Combustion Research Facility Sandia National Laboratories Livermore California 94551 USA
Cray Inc Bloomington Minnesota 55425 USA
DCI Solutions Aberdeen Proving Ground Maryland 21005 USA
Department of Chemistry and Physics University of Tennessee at Martin Martin Tennessee 38238 USA
Department of Chemistry Cambridge University Lensfield Road Cambridge CB2 1EW United Kingdom
Department of Chemistry Iowa State University Ames Iowa 50011 USA
Department of Chemistry Iowa State University and Ames Laboratory Ames Iowa 50011 USA
Department of Chemistry Louisiana State University Baton Rouge Louisiana 70803 USA
Department of Chemistry Massachusetts Institute of Technology Cambridge Massachusetts 02139 USA
Department of Chemistry Northwestern University Evanston Illinois 60208 USA
Department of Chemistry Prince of Songkla University Hat Yai Songkhla 90112 Thailand
Department of Chemistry The Pennsylvania State University University Park Pennsylvania 16802 USA
Department of Chemistry University of Illinois at Urbana Champaign Urbana Illinois 61801 USA
Department of Chemistry University of Tennessee Knoxville Tennessee 37996 USA
Department of Chemistry University of Washington Seattle Washington 98195 USA
Department of Physics Technical University of Munich 85748 Garching Germany
Department of Physics The University of Texas at Arlington Arlington Texas 76019 USA
Department of Physics University of Science and Technology of China Hefei China
Dept of Fundamental Chemistry Universidade Federal de Pernambuco Recife Brazil
Dirac Solutions Portland Oregon 97229 USA
EaStCHEM and School of Chemistry University of St Andrews St Andrews KY16 9ST United Kingdom
Facebook Menlo Park California 94025 USA
Faculty of Chemistry Maria Curie Skłodowska University in Lublin 20 031 Lublin Poland
G Clinical Wellesley Massachusetts 02481 USA
Gympass New York New York 10013 USA
Institute for Advanced Computational Science Stony Brook University Stony Brook New York 11794 USA
Institute of Software Chinese Academy of Sciences Beijing China
Intel Corporation Santa Clara California 95054 USA
Lawrence Berkeley National Laboratory Berkeley California 94720 USA
Los Alamos National Laboratory Los Alamos New Mexico 87545 USA
Next generation Molecular Theory Unit Advanced Science Institute RIKEN Saitama 351 0198 Japan
NVIDIA Santa Clara California 95051 USA
Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA
Pacific Northwest National Laboratory Richland Washington 99352 USA
QBit Vancouver British Columbia V6E 4B1 Canada
QSimulate Cambridge Massachusetts 02139 USA
Quantum Theory Project Department of Physics University of Florida Gainesville Florida 32611 USA
Qwil San Francisco California 94107 USA
San Diego Supercomputer Center University of California San Diego La Jolla California 92093 USA
School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta Georgia 30332 USA
School of Computing University of Utah Salt Lake City Utah 84112 USA
Service de Chimie Quantique et Photophysique Université libre de Bruxelles B 1050 Brussels Belgium
SKAO Jodrell Bank Observatory Macclesfield SK11 9DL United Kingdom
Stanford Research Computing Center Stanford University Stanford California 94305 USA
StudyPoint Boston Massachusetts 02114 USA
Universal Display Corporation Ewing New Jersey 08618 USA
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