Recent developments in the general atomic and molecular electronic structure system
Colleen Bertoni
2
,
LAURA CARRINGTON
3
,
Dipayan Datta
4
,
Nuwan De Silva
5
,
D. V. Fedorov
7
,
Jeffrey R. Gour
8
,
Emilie Guidez
9
,
Taylor Harville
4
,
Stephan Irle
10
,
Joe Ivanic
11
,
Karol Kowalski
12
,
Sarom S Leang
3
,
Hui Li
13
,
Wei Li
14
,
Jesse J Lutz
15
,
Ilias Magoulas
6
,
Joani Mato
4
,
Vladimir A. Mironov
16
,
Vladimir Mironov
16
,
Hiroya Nakata
17
,
Buu Q. Pham
4
,
Piotr Piecuch
6, 18
,
David Poole
4
,
Spencer R Pruitt
4
,
Alistair P Rendell
1
,
Luke B Roskop
19
,
Klaus Ruedenberg
4
,
Michael W. Schmidt
4
,
Jun Shen
6
,
Masha Sosonkina
21
,
Vaibhav Sundriyal
21
,
ANANTA TIWARI
3
,
Jorge L. Galvez Vallejo
4
,
Marta Włoch
22
,
Peng Xu
4
,
2
3
EP Analytics 3 , 12121 Scripps Summit Dr. Ste. 130, San Diego, California 92131, USA
|
4
5
Department of Physical and Biological Sciences, Western New England University 5 , Springfield, Massachusetts 01119, USA
|
8
Microsoft 8 , 15590 NE 31st St., Redmond, Washington 98052, USA
|
15
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
|
22
22530 Charlesina Dr., Rochester, Michigan 48306, USA
|
Publication type: Journal Article
Publication date: 2020-04-16
scimago Q1
wos Q2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
PubMed ID:
32321259
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
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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)
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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., Mironov V., 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.
Cite this
RIS
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TY - JOUR
DO - 10.1063/5.0005188
UR - https://pubs.aip.org/jcp/article/152/15/154102/1058751/Recent-developments-in-the-general-atomic-and
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 - Mironov, Vladimir
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
PB - AIP Publishing
SP - 154102
IS - 15
VL - 152
PMID - 32321259
SN - 0021-9606
SN - 1089-7690
ER -
Cite this
BibTex (up to 50 authors)
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 Vladimir 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 = {AIP Publishing},
month = {apr},
url = {https://pubs.aip.org/jcp/article/152/15/154102/1058751/Recent-developments-in-the-general-atomic-and},
number = {15},
pages = {154102},
doi = {10.1063/5.0005188}
}
Cite this
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://pubs.aip.org/jcp/article/152/15/154102/1058751/Recent-developments-in-the-general-atomic-and.
Profiles
- Giuseppe M Barca
- Dipayan Datta
- Nuwan De Silva
- J Emiliano Deustua
- Dmitri G Fedorov
- Mark S Gordon
- Emilie B Guidez
- Anastasia O Gunina
- Stephan Irle
- Joe Ivanic
- Karol J Kowalski
- Ilias Magoulas
- Vladimir A Mironov
- Piotr Piecuch
- Tosaporn Sattasathuchana
- Jun Shen
- Lyudmila V Slipchenko
- Bryce M Westheimer
- Federico E Zahariev