Journal of Chemical Physics, volume 152, issue 15, pages 154102

Recent developments in the general atomic and molecular electronic structure system

Bertoni Colleen 2
CARRINGTON LAURA 3
Gour Jeffrey R. 8
Harville Taylor 4
Irle Stephan 10
Ivanic Joe 11
Leang Sarom S 3
Li Hui 13
Li Wei 14
Lutz Jesse J 15
Mato Joani 4
Nakata Hiroya 17
Pham Buu Q. 4
Piecuch Piotr 6, 18
Poole David 4
Pruitt Spencer R 4
Rendell Alistair P 1
Roskop Luke B 19
Ruedenberg Klaus 4
Sattasathuchana Tosaporn 4
Schmidt Michael W. 4
Shen Jun 6
Sosonkina Masha 21
Sundriyal Vaibhav 21
TIWARI ANANTA 3
Galvez Vallejo Jorge L. 4
Włoch Marta 22
Xu Peng 4
2
 
Argonne Leadership Computing Facility, Argonne National Laboratory 2 , Lemont, Illinois 60439, USA
3
 
EP Analytics 3 , 12121 Scripps Summit Dr. Ste. 130, San Diego, California 92131, USA
4
 
Department of Chemistry and Ames Laboratory, Iowa State University 4 , Ames, Iowa 50011, USA
5
 
Department of Physical and Biological Sciences, Western New England University 5 , Springfield, Massachusetts 01119, USA
7
 
Research 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, Japan
8
 
Microsoft 8 , 15590 NE 31st St., Redmond, Washington 98052, USA
9
 
Department of Chemistry, University of Colorado Denver 9 , Denver, Colorado 80217, USA
10
 
Computational Science and Engineering Division, Oak Ridge National Laboratory 10 , Oak Ridge, Tennessee 37830, USA
11
 
Advanced Biomedical Computational Science, Frederick National Laboratory for Cancer Research 11 , Frederick, Maryland 21702, USA
12
 
Physical Sciences Division, Battelle, Pacific Northwest National Laboratory 12 , K8-91, P.O. Box 999, Richland, Washington 99352, USA
13
 
Department of Chemistry, University of Nebraska 13 , Lincoln, Nebraska 68588, USA
15
 
Center for Computing Research, Sandia National Laboratories 15 , Albuquerque, New Mexico 87185, USA
17
 
Kyocera Corporation, Research Institute for Advanced Materials and Devices 17 , 3-5-3 Hikaridai Seika-cho, Souraku-gun, Kyoto 619-0237, Japan
19
 
Cray Inc., a Hewlett Packard Enterprise Company 19 , 2131 Lindau Ln #1000, Bloomington, Minnesota 55425, USA
20
 
Department of Chemistry, Purdue University 20 , West Lafayette, Indiana 47907, USA
21
 
Department of Computational Modeling and Simulation Engineering, Old Dominion University 21 , Norfolk, Virginia 23529, USA
22
 
22530 Charlesina Dr., Rochester, Michigan 48306, USA
Publication typeJournal Article
Publication date2020-04-16
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor4.4
ISSN00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract

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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GOST Copy
Barca G. M. J. et al. Recent developments in the general atomic and molecular electronic structure system // Journal of Chemical Physics. 2020. Vol. 152. No. 15. p. 154102.
GOST all authors (up to 50) Copy
Barca G. M. J., Bertoni C., CARRINGTON L., Datta D., De Silva N., Deustua J. E., Fedorov D. V., Gour J. R., Gunina A. O., Guidez E., Harville T., Irle S., Ivanic J., Kowalski K., Leang S. S., Li H., Li W., Lutz J. J., Magoulas I., Mato J., Mironov V. A., Nakata H., Pham B. Q., Piecuch P., Poole D., Pruitt S. R., Rendell A. P., Roskop L. B., Ruedenberg K., Sattasathuchana T., Schmidt M. W., Shen J., Slipchenko L. V., Sosonkina M., Sundriyal V., TIWARI A., Galvez Vallejo J. L., Westheimer B. M., Włoch M., Xu P., Zahariev F., Gordon M. S. Recent developments in the general atomic and molecular electronic structure system // Journal of Chemical Physics. 2020. Vol. 152. No. 15. p. 154102.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.1063/5.0005188
UR - https://doi.org/10.1063%2F5.0005188
TI - Recent developments in the general atomic and molecular electronic structure system
T2 - Journal of Chemical Physics
AU - Barca, Giuseppe M J
AU - Bertoni, Colleen
AU - CARRINGTON, LAURA
AU - Datta, Dipayan
AU - De Silva, Nuwan
AU - Deustua, J. Emiliano
AU - Fedorov, D. V.
AU - Gour, Jeffrey R.
AU - Gunina, Anastasia O
AU - Guidez, Emilie
AU - Harville, Taylor
AU - Irle, Stephan
AU - Ivanic, Joe
AU - Kowalski, Karol
AU - Leang, Sarom S
AU - Li, Hui
AU - Li, Wei
AU - Lutz, Jesse J
AU - Magoulas, Ilias
AU - Mato, Joani
AU - Mironov, Vladimir A.
AU - Nakata, Hiroya
AU - Pham, Buu Q.
AU - Piecuch, Piotr
AU - Poole, David
AU - Pruitt, Spencer R
AU - Rendell, Alistair P
AU - Roskop, Luke B
AU - Ruedenberg, Klaus
AU - Sattasathuchana, Tosaporn
AU - Schmidt, Michael W.
AU - Shen, Jun
AU - Slipchenko, Lyudmila V.
AU - Sosonkina, Masha
AU - Sundriyal, Vaibhav
AU - TIWARI, ANANTA
AU - Galvez Vallejo, Jorge L.
AU - Westheimer, Bryce M
AU - Włoch, Marta
AU - Xu, Peng
AU - Zahariev, Federico
AU - Gordon, Mark S
PY - 2020
DA - 2020/04/16 00:00:00
PB - American Institute of Physics (AIP)
SP - 154102
IS - 15
VL - 152
SN - 0021-9606
SN - 1089-7690
ER -
BibTex |
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BibTex Copy
@article{2020_Barca
author = {Giuseppe M J Barca and Colleen Bertoni and LAURA CARRINGTON and Dipayan Datta and Nuwan De Silva and J. Emiliano Deustua and D. V. Fedorov and Jeffrey R. Gour and Anastasia O Gunina and Emilie Guidez and Taylor Harville and Stephan Irle and Joe Ivanic and Karol Kowalski and Sarom S Leang and Hui Li and Wei Li and Jesse J Lutz and Ilias Magoulas and Joani Mato and Vladimir A. Mironov and Hiroya Nakata and Buu Q. Pham and Piotr Piecuch and David Poole and Spencer R Pruitt and Alistair P Rendell and Luke B Roskop and Klaus Ruedenberg and Tosaporn Sattasathuchana and Michael W. Schmidt and Jun Shen and Lyudmila V. Slipchenko and Masha Sosonkina and Vaibhav Sundriyal and ANANTA TIWARI and Jorge L. Galvez Vallejo and Bryce M Westheimer and Marta Włoch and Peng Xu and Federico Zahariev and Mark S Gordon},
title = {Recent developments in the general atomic and molecular electronic structure system},
journal = {Journal of Chemical Physics},
year = {2020},
volume = {152},
publisher = {American Institute of Physics (AIP)},
month = {apr},
url = {https://doi.org/10.1063%2F5.0005188},
number = {15},
pages = {154102},
doi = {10.1063/5.0005188}
}
MLA
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MLA Copy
Barca, Giuseppe M. J., et al. “Recent developments in the general atomic and molecular electronic structure system.” Journal of Chemical Physics, vol. 152, no. 15, Apr. 2020, p. 154102. https://doi.org/10.1063%2F5.0005188.
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