Recent developments in the general atomic and molecular electronic structure system
Giuseppe M. J. BarcaResearch School of Computer Science, Australian National University 1 , Canberra, ACT 2601, AustraliaColleen BertoniArgonne Leadership Computing Facility, Argonne National Laboratory 2 , Lemont, Illinois 60439, USALaura CarringtonEP Analytics 3 , 12121 Scripps Summit Dr. Ste. 130, San Diego, California 92131, USADipayan DattaDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USANuwan De SilvaDepartment of Physical and Biological Sciences, Western New England University 5 , Springfield, Massachusetts 01119, USAJ. Emiliano DeustuaDepartment of Chemistry, Michigan State University 6 , East Lansing, Michigan 48824, USADmitri G. FedorovResearch Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST) 7 , Umezono 1-1-1, Tsukuba 305-8568, JapanJeffrey R. GourMicrosoft 8 , 15590 NE 31st St., Redmond, Washington 98052, USAAnastasia O. GuninaDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USAEmilie B. GuidezDepartment of Chemistry, University of Colorado Denver 9 , Denver, Colorado 80217, USATaylor HarvilleDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USAStephan IrleComputational Science and Engineering Division, Oak Ridge National Laboratory 10 , Oak Ridge, Tennessee 37830, USAJoe IvanicAdvanced Biomedical Computational Science, Frederick National Laboratory for Cancer Research 11 , Frederick, Maryland 21702, USAKarol KowalskiPhysical Sciences Division, Battelle, Pacific Northwest National Laboratory 12 , K8-91, P.O. Box 999, Richland, Washington 99352, USASarom S. LeangEP Analytics 3 , 12121 Scripps Summit Dr. Ste. 130, San Diego, California 92131, USAHui LiDepartment of Chemistry, University of Nebraska 13 , Lincoln, Nebraska 68588, USAWei LiSchool of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University 14 , Nanjing 210023, People’s Republic of ChinaJesse J. LutzCenter for Computing Research, Sandia National Laboratories 15 , Albuquerque, New Mexico 87185, USAIlias MagoulasDepartment of Chemistry, Michigan State University 6 , East Lansing, Michigan 48824, USAJoani MatoDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USAVladimir MironovDepartment of Chemistry, Lomonosov Moscow State University 16 , Leninskie Gory 1/3, Moscow 119991, Russian FederationHiroya NakataKyocera Corporation, Research Institute for Advanced Materials and Devices 17 , 3-5-3 Hikaridai Seika-cho, Souraku-gun, Kyoto 619-0237, JapanBuu Q. PhamDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USAPiotr PiecuchDepartment of Chemistry, Michigan State University 6 , East Lansing, Michigan 48824, USADavid PooleDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USASpencer R. PruittDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USAAlistair P. RendellResearch School of Computer Science, Australian National University 1 , Canberra, ACT 2601, AustraliaLuke RoskopCray Inc., a Hewlett Packard Enterprise Company 19 , 2131 Lindau Ln #1000, Bloomington, Minnesota 55425, USAKlaus RuedenbergDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USATosaporn SattasathuchanaDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USAMichael SchmidtDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USAJun ShenDepartment of Chemistry, Michigan State University 6 , East Lansing, Michigan 48824, USALyudmila V. SlipchenkoDepartment of Chemistry, Purdue University 20 , West Lafayette, Indiana 47907, USAMasha SosonkinaDepartment of Computational Modeling and Simulation Engineering, Old Dominion University 21 , Norfolk, Virginia 23529, USAVaibhav SundriyalDepartment of Computational Modeling and Simulation Engineering, Old Dominion University 21 , Norfolk, Virginia 23529, USAAnanta TiwariEP Analytics 3 , 12121 Scripps Summit Dr. Ste. 130, San Diego, California 92131, USAJorge L. Gálvez VallejoAmes National LaboratoryBryce M. WestheimerDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USAMarta WłochPeng XuDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USAFederico ZaharievDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USAMark S. GordonDepartment of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USA
2020en
ABI
Аннотация
A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods such as the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as it is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite such as GAMESS is maintained and developed is considered. Future developments are briefly summarized.
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