Recent developments in the general atomic and molecular electronic structure system

被引：933

作者：

Barca, Giuseppe M. J. ^{[1
]}

Bertoni, Colleen ^{[2
]}

Carrington, Laura ^{[3
]}

Datta, Dipayan ^{[4
,5
]}

De Silva, Nuwan ^{[6
]}

Deustua, J. Emiliano ^{[7
]}

Fedorov, Dmitri G. ^{[8
]}

Gour, Jeffrey R. ^{[9
]}

Gunina, Anastasia O. ^{[4
,5
]}

Guidez, Emilie ^{[10
]}

Harville, Taylor ^{[4
,5
]}

Irle, Stephan ^{[11
]}

Ivanic, Joe ^{[12
]}

Kowalski, Karol ^{[13
]}

Leang, Sarom S. ^{[3
]}

Li, Hui ^{[14
]}

Li, Wei ^{[15
]}

Lutz, Jesse J. ^{[16
]}

Magoulas, Ilias ^{[7
]}

Mato, Joani ^{[4
,5
]}

Mironov, Vladimir ^{[17
]}

Nakata, Hiroya ^{[18
]}

Pham, Buu Q. ^{[4
,5
]}

Piecuch, Piotr ^{[7
]}

Poole, David ^{[4
,5
]}

Pruitt, Spencer R. ^{[4
,5
]}

Rendell, Alistair P. ^{[1
]}

Roskop, Luke B. ^{[19
]}

Ruedenberg, Klaus ^{[4
,5
]}

Sattasathuchana, Tosaporn ^{[4
,5
]}

Schmidt, Michael W. ^{[4
,5
]}

Shen, Jun ^{[7
]}

Slipchenko, Lyudmila ^{[20
]}

Sosonkina, Masha ^{[21
]}

Sundriyal, Vaibhav ^{[21
]}

Tiwari, Ananta ^{[3
]}

Vallejo, Jorge L. Galvez ^{[4
,5
]}

Westheimer, Bryce ^{[4
,5
]}

Wloch, Marta ^{[22
]}

Xu, Peng ^{[4
,5
]}

Zahariev, Federico ^{[4
,5
]}

Gordon, Mark S. ^{[4
,5
]}

机构：

[1] Australian Natl Univ, Res Sch Comp Sci, Canberra, ACT 2601, Australia

[2] Argonne Natl Lab, Argonne Leadership Comp Facil, Lemont, IL 60439 USA

[3] EP Analyt, 12121 Scripps Summit Dr Ste 130, San Diego, CA 92131 USA

[4] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

[5] Iowa State Univ, Ames Lab, Ames, IA 50011 USA

[6] Western New England Univ, Dept Phys & Biol Sci, Springfield, MA 01119 USA

[7] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA

[8] Natl Inst Adv Ind Sci & Technol, Res Ctr Computat Design Adv Funct Mat CD FMat, Umezono 1-1-1, Tsukuba, Ibaraki 3058568, Japan

[9] Microsoft, 15590 NE 31st St, Redmond, WA 98052 USA

[10] Univ Colorado, Dept Chem, Denver, CO 80217 USA

[11] Oak Ridge Natl Lab, Computat Sci & Engn Div, Oak Ridge, TN 37830 USA

[12] Frederick Natl Lab Canc Res, Adv Biomed Computat Sci, Frederick, MD 21702 USA

[13] Pacific Northwest Natl Lab, Phys Sci Div, Battelle, K8-91,POB 999, Richland, WA 99352 USA

[14] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA

[15] Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem,Minist Educ, Nanjing 210023, Peoples R China

[16] Sandia Natl Labs, Ctr Comp Res, POB 5800, Albuquerque, NM 87185 USA

[17] Lomonosov Moscow State Univ, Dept Chem, Leninskie Gory 1-3, Moscow 119991, Russia

[18] Kyocera Corp, Res Inst Adv Mat & Devices, 3-5-3 Hikaridai Seika Cho, Kyoto 6190237, Japan

[19] Cray Inc, 2131 Lindau Ln 1000, Bloomington, MN 55425 USA

[20] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

[21] Old Dominion Univ, Dept Computat Modeling & Simulat Engn, Norfolk, VA 23529 USA

[22] 530 Charlesina Dr, Rochester, MI 48306 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2020年 / 152卷 / 15期

基金：

美国国家科学基金会; 美国国家卫生研究院;

关键词：

COUPLED-CLUSTER METHODS; DENSITY-FUNCTIONAL THEORY; OPEN-SHELL SYSTEMS; CORRELATION-ENERGY EXTRAPOLATION; QUANTUM MONTE-CARLO; APPROXIMATE COMPUTATIONAL METHOD; DIRECT CONFIGURATION-INTERACTION; 2-ELECTRON INTEGRAL EVALUATION; REDUCED MULTIPLICATION SCHEME; INTRINSIC LOCAL CONSTITUENTS;

D O I：

10.1063/5.0005188

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：26

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