The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

Federico Zahariev; Peng Xu; Bryce M. Westheimer; Simon Webb; Jorge Galvez Vallejo; Ananta Tiwari; Vaibhav Sundriyal; Masha Sosonkina; Jun Shen; George Schoendorff; Megan Schlinsog; Tosaporn Sattasathuchana; Klaus Ruedenberg; Luke B. Roskop; Alistair P. Rendell; David Poole; Piotr Piecuch; Buu Q. Pham; Vladimir Mironov; Joani Mato; Sam Leonard; Sarom S. Leang; Joe Ivanic; Jackson Hayes; Taylor Harville; Karthik Gururangan; Emilie Guidez; Igor S. Gerasimov; Christian Friedl; Katherine N. Ferreras; George Elliott; Dipayan Datta; Daniel Del Angel Cruz; Laura Carrington; Colleen Bertoni; Giuseppe M.J. Barca; Melisa Alkan; Mark S. Gordon

doi:10.1021/acs.jctc.3c00379

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

Federico Zahariev, Peng Xu, Bryce M. Westheimer, Simon Webb, Jorge Galvez Vallejo, Ananta Tiwari, Vaibhav Sundriyal, Masha Sosonkina, Jun Shen, George Schoendorff, Megan Schlinsog, Tosaporn Sattasathuchana, Klaus Ruedenberg, Luke B. Roskop, Alistair P. Rendell, David Poole, Piotr Piecuch, Buu Q. Pham, Vladimir Mironov, Joani MatoSam Leonard, Sarom S. Leang, Joe Ivanic, Jackson Hayes, Taylor Harville, Karthik Gururangan, Emilie Guidez, Igor S. Gerasimov, Christian Friedl, Katherine N. Ferreras, George Elliott, Dipayan Datta, Daniel Del Angel Cruz, Laura Carrington, Colleen Bertoni, Giuseppe M.J. Barca, Melisa Alkan, Mark S. Gordon

College of Science and Engineering

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g., coupled-cluster) methods as well as developing novel codes that can take optimal advantage of graphical processing units and other modern accelerators. Because accurate wave functions can be very complex, an important new functionality in GAMESS is the quasi-atomic orbital analysis, an unbiased approach to the understanding of covalent bonds embedded in the wave function. Best practices for the maintenance and distribution of GAMESS are also discussed.

Original language	English
Pages (from-to)	7031-7055
Number of pages	25
Journal	Journal of Chemical Theory and Computation
Volume	19
Issue number	20
Early online date	4 Oct 2023
DOIs	https://doi.org/10.1021/acs.jctc.3c00379
Publication status	Published - 24 Oct 2023

Keywords

Algorithms
Basis sets
Chemical calculations
Circuits
Fragmentation

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Zahariev, F., Xu, P., Westheimer, B. M., Webb, S., Galvez Vallejo, J., Tiwari, A., Sundriyal, V., Sosonkina, M., Shen, J., Schoendorff, G., Schlinsog, M., Sattasathuchana, T., Ruedenberg, K., Roskop, L. B., Rendell, A. P., Poole, D., Piecuch, P., Pham, B. Q., Mironov, V., ... Gordon, M. S. (2023). The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. Journal of Chemical Theory and Computation, 19(20), 7031-7055. https://doi.org/10.1021/acs.jctc.3c00379

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title = "The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures",

abstract = "The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g., coupled-cluster) methods as well as developing novel codes that can take optimal advantage of graphical processing units and other modern accelerators. Because accurate wave functions can be very complex, an important new functionality in GAMESS is the quasi-atomic orbital analysis, an unbiased approach to the understanding of covalent bonds embedded in the wave function. Best practices for the maintenance and distribution of GAMESS are also discussed.",

keywords = "Algorithms, Basis sets, Chemical calculations, Circuits, Fragmentation",

author = "Federico Zahariev and Peng Xu and Westheimer, {Bryce M.} and Simon Webb and {Galvez Vallejo}, Jorge and Ananta Tiwari and Vaibhav Sundriyal and Masha Sosonkina and Jun Shen and George Schoendorff and Megan Schlinsog and Tosaporn Sattasathuchana and Klaus Ruedenberg and Roskop, {Luke B.} and Rendell, {Alistair P.} and David Poole and Piotr Piecuch and Pham, {Buu Q.} and Vladimir Mironov and Joani Mato and Sam Leonard and Leang, {Sarom S.} and Joe Ivanic and Jackson Hayes and Taylor Harville and Karthik Gururangan and Emilie Guidez and Gerasimov, {Igor S.} and Christian Friedl and Ferreras, {Katherine N.} and George Elliott and Dipayan Datta and Cruz, {Daniel Del Angel} and Laura Carrington and Colleen Bertoni and Barca, {Giuseppe M.J.} and Melisa Alkan and Gordon, {Mark S.}",

year = "2023",

month = oct,

day = "24",

doi = "10.1021/acs.jctc.3c00379",

language = "English",

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journal = "Journal of Chemical Theory and Computation",

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Zahariev, F, Xu, P, Westheimer, BM, Webb, S, Galvez Vallejo, J, Tiwari, A, Sundriyal, V, Sosonkina, M, Shen, J, Schoendorff, G, Schlinsog, M, Sattasathuchana, T, Ruedenberg, K, Roskop, LB, Rendell, AP, Poole, D, Piecuch, P, Pham, BQ, Mironov, V, Mato, J, Leonard, S, Leang, SS, Ivanic, J, Hayes, J, Harville, T, Gururangan, K, Guidez, E, Gerasimov, IS, Friedl, C, Ferreras, KN, Elliott, G, Datta, D, Cruz, DDA, Carrington, L, Bertoni, C, Barca, GMJ, Alkan, M & Gordon, MS 2023, 'The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures', Journal of Chemical Theory and Computation, vol. 19, no. 20, pp. 7031-7055. https://doi.org/10.1021/acs.jctc.3c00379

TY - JOUR

T1 - The General Atomic and Molecular Electronic Structure System (GAMESS)

T2 - Novel Methods on Novel Architectures

AU - Zahariev, Federico

AU - Xu, Peng

AU - Westheimer, Bryce M.

AU - Webb, Simon

AU - Galvez Vallejo, Jorge

AU - Tiwari, Ananta

AU - Sundriyal, Vaibhav

AU - Sosonkina, Masha

AU - Shen, Jun

AU - Schoendorff, George

AU - Schlinsog, Megan

AU - Sattasathuchana, Tosaporn

AU - Ruedenberg, Klaus

AU - Roskop, Luke B.

AU - Rendell, Alistair P.

AU - Poole, David

AU - Piecuch, Piotr

AU - Pham, Buu Q.

AU - Mironov, Vladimir

AU - Mato, Joani

AU - Leonard, Sam

AU - Leang, Sarom S.

AU - Ivanic, Joe

AU - Hayes, Jackson

AU - Harville, Taylor

AU - Gururangan, Karthik

AU - Guidez, Emilie

AU - Gerasimov, Igor S.

AU - Friedl, Christian

AU - Ferreras, Katherine N.

AU - Elliott, George

AU - Datta, Dipayan

AU - Cruz, Daniel Del Angel

AU - Carrington, Laura

AU - Bertoni, Colleen

AU - Barca, Giuseppe M.J.

AU - Alkan, Melisa

AU - Gordon, Mark S.

PY - 2023/10/24

Y1 - 2023/10/24

N2 - The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g., coupled-cluster) methods as well as developing novel codes that can take optimal advantage of graphical processing units and other modern accelerators. Because accurate wave functions can be very complex, an important new functionality in GAMESS is the quasi-atomic orbital analysis, an unbiased approach to the understanding of covalent bonds embedded in the wave function. Best practices for the maintenance and distribution of GAMESS are also discussed.

AB - The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g., coupled-cluster) methods as well as developing novel codes that can take optimal advantage of graphical processing units and other modern accelerators. Because accurate wave functions can be very complex, an important new functionality in GAMESS is the quasi-atomic orbital analysis, an unbiased approach to the understanding of covalent bonds embedded in the wave function. Best practices for the maintenance and distribution of GAMESS are also discussed.

KW - Algorithms

KW - Basis sets

KW - Chemical calculations

KW - Circuits

KW - Fragmentation

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DO - 10.1021/acs.jctc.3c00379

M3 - Article

C2 - 37793073

AN - SCOPUS:85175586852

SN - 1549-9618

VL - 19

SP - 7031

EP - 7055

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 20

ER -

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

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