CMaize: Simplifying inter-package modularity from the build up.

Autor: Crandall Z; Chemical and Biological Sciences, Ames National Laboratory, Ames, Iowa 50011, USA.; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., Windus TL; Chemical and Biological Sciences, Ames National Laboratory, Ames, Iowa 50011, USA.; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., Richard RM; Chemical and Biological Sciences, Ames National Laboratory, Ames, Iowa 50011, USA.; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Mar 07; Vol. 160 (9).

Special Topic on High Performance Computing in Chemical Physics.

Autor: Straatsma TP; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, USA.; Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35487-0336, USA., Windus TL; Department of Chemistry, Iowa State University, Ames, Iowa 50011-2416, USA.; Chemical and Biological Sciences Division, Ames National Laboratory, Ames, Iowa 50011-2416, USA., Nakajima T; RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Dec 07; Vol. 159 (21).

Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory.

Autor: Williams-Young DB; Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Asadchev A; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA., Popovici DT; Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Clark D; NVIDIA Corporation, Santa Clara, California 95051, USA., Waldrop J; Chemical and Biological Sciences Division, Ames National Laboratory, Ames, Iowa 50011, USA., Windus TL; Chemical and Biological Sciences Division, Ames National Laboratory, Ames, Iowa 50011, USA.; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., Valeev EF; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA., de Jong WA; Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Jun 21; Vol. 158 (23).

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Autor: Smith DGA; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Lolinco AT; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Lee J; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., Alenaizan A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Barnes TA; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Borca CH; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Di Remigio R; Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway., Dotson DL; Open Force Field Initiative, University of Colorado Boulder, Boulder, Colorado 80309, USA., Ehlert S; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4, D-53115 Bonn, Germany., Heide AG; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Herbst MF; Applied and Computational Mathematics, RWTH Aachen University, Schinkelstr. 2, 52062 Aachen, Germany., Hermann J; FU Berlin, Department of Mathematics and Computer Science, 14195 Berlin, Germany., Hicks CB; Department of Chemistry, Stanford University, Stanford, California 94305, USA., Horton JT; Department of Chemistry, Lancaster University, Lancaster LA1 4YW, United Kingdom., Hurtado AG; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794-5250, USA., Kraus P; School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth 6845, WA, Australia., Kruse H; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic., Lee SJR; California Institute of Technology, Pasadena, California 91125, USA., Misiewicz JP; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Naden LN; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Ramezanghorbani F; Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA., Scheurer M; Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Schriber JB; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Simmonett AC; Laboratory of Computational Biology, National Institutes of Health-National Heart, Lung and Blood Institute, Bethesda, Maryland 20892, USA., Steinmetzer J; Institute of Physical Chemistry, Friedrich Schiller University Jena, Jena, Germany., Wagner JR; Open Force Field Initiative, University of Colorado Boulder, Boulder, Colorado 80309, USA., Ward L; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, USA., Welborn M; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Altarawy D; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., Anwar J; Department of Chemistry, Lancaster University, Lancaster LA1 4YW, United Kingdom., Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, USA., Dreuw A; Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Liu F; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Martínez TJ; Department of Chemistry, Stanford University, Stanford, California 94305, USA., Matthews DA; The Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA., Schaefer HF 3rd; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Šponer J; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic., Turney JM; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Wang LP; Department of Chemistry, University of California Davis, Davis, California 95616, USA., De Silva N; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., King RA; Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA., Stanton JF; Quantum Theory Project, The University of Florida, 2328 New Physics Building, Gainesville, Florida 32611-8435, USA., Gordon MS; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA., Windus TL; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2021 Nov 28; Vol. 155 (20), pp. 204801.

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.

Autor: Kowalski K; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Bair R; Argonne National Laboratory, Lemont, Illinois 60439, United States., Bauman NP; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Boschen JS; Ames Laboratory, Ames, Iowa 50011, United States., Bylaska EJ; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Daily J; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., de Jong WA; Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Dunning T Jr; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Govind N; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Harrison RJ; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, United States., Keçeli M; Argonne National Laboratory, Lemont, Illinois 60439, United States., Keipert K; Argonne National Laboratory, Lemont, Illinois 60439, United States., Krishnamoorthy S; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Kumar S; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Mutlu E; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Palmer B; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Panyala A; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Peng B; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Richard RM; Ames Laboratory, Ames, Iowa 50011, United States., Straatsma TP; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, United States., Sushko P; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Valeev EF; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States., Valiev M; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., van Dam HJJ; Brookhaven National Laboratory, Upton, New York 11973, United States., Waldrop JM; Ames Laboratory, Ames, Iowa 50011, United States., Williams-Young DB; Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Yang C; Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Zalewski M; Pacific Northwest National Laboratory, Richland, Washington 99352, United States., Windus TL; Department of Chemistry, Iowa State University and Ames Laboratory, Ames, Iowa 50011, United States.

Publikováno v: Chemical reviews [Chem Rev] 2021 Apr 28; Vol. 121 (8), pp. 4962-4998. Date of Electronic Publication: 2021 Mar 31.