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Recent developments in the general atomic and molecular electronic structure system

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/5.0005188· OSTI ID:1616813
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  1. Australian National Univ., Canberra, ACT (Australia)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. EP Analytics, San Diego, CA (United States)
  4. Ames Lab., and Iowa State Univ., Ames, IA (United States)
  5. Western New England Univ., Springfield, MA (United States)
  6. Michigan State Univ., East Lansing, MI (United States)
  7. National Inst. of Advanced Industrial Science and Technology (AIST), Tsukuba (Japan)
  8. Microsoft, Redmond, WA (United States)
  9. Univ. of Colorado, Denver, CO (United States)
  10. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  11. Frederick National Lab. for Cancer Research, MD (United States)
  12. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  13. Univ. of Nebraska, Lincoln, NE (United States)
  14. Nanjing Univ. (China)
  15. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  16. Lomonosov Moscow State Univ. (Russia)
  17. Research Inst. for Advanced Materials and Devices, Kyoto (Japan)
  18. Cray Inc., Bloomington, MN (United States)
  19. Purdue Univ., West Lafayette, IN (United States)
  20. Old Dominion Univ., Norfolk, VA (United States)
  21. 530 Charlesina Dr., Rochester, MI (United States)
+ Show Author Affiliations

Here, 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.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1616813
Alternate ID(s):
OSTI ID: 1823408
OSTI ID: 1831172
OSTI ID: 1633616
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 152; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems journal April 2014
Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion journal May 2014
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Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method journal November 2015
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The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study journal March 2016
Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule journal April 2016
Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method journal July 2016
Coupled-cluster interpretation of the photoelectron spectrum of Ag3− journal August 2016
Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations journal July 2017
Many-body expansion of the Fock matrix in the fragment molecular orbital method journal September 2017
Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding journal February 2018
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics journal July 2017
Revised M06 density functional for main-group and transition-metal chemistry journal September 2018
Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations journal July 2006
Damping functions in the effective fragment potential method journal April 2009
Active-space coupled-cluster methods journal November 2010
Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies journal September 2015
Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems journal February 2016
Development of a combined quantum monte carlo-effective fragment molecular orbital method journal June 2018
Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules : I. Theory journal January 1969
An approximate formula for the intermolecular Pauli repulsion between closed shell molecules journal December 1996
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches journal October 2002
Quantum Monte Carlo algorithms for electronic structure at the petascale; the Endstation project journal July 2008
The Theory of Intermolecular Forces book January 2013
Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B H 3 Molecule journal January 1972
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon journal May 1995
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties journal September 1998
Localized Atomic and Molecular Orbitals journal July 1963
Quantum Monte Carlo simulations of solids journal January 2001
Coupled-cluster theory in quantum chemistry journal February 2007
OpenMP: an industry standard API for shared-memory programming journal January 1998
LAPACK Users' Guide software January 1999
In Search of the Relationship between Multiple Solutions Characterizing Coupled-Cluster Theories book October 2000
Accurate First Principles Model Potentials for Intermolecular Interactions journal April 2013
The Construction and Interpretation of Mcscf Wavefunctions journal October 1998
Advances, Applications and Performance of the Global Arrays Shared Memory Programming Toolkit journal May 2006
An efficient MPI/OpenMP parallelization of the Hartree–Fock–Roothaan method for the first generation of Intel® Xeon Phi™ processor architecture journal February 2017
The Fragment Molecular Orbital Method book January 2009
Singularity: Scientific containers for mobility of compute journal May 2017
Artificial neural network correction for density-functional tight-binding molecular dynamics simulations journal June 2019
Core and Uncore Joint Frequency Scaling Strategy journal January 2018
Maximizing Performance under a Power Constraint on Modern Multicore Systems journal January 2019

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Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
GAMESS
General Atomic and Molecular Electronic Structure System
computational chemistry software
quantum chemistry