期刊
JOURNAL OF CHEMICAL PHYSICS
卷 152, 期 15, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/5.0005188
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资金
- Air Force Office of Scientific Research
- Department of Defense
- Department of Energy
- National Science Foundation
- National Institutes of Health
- Intel
- Microsoft
- NVIDIA
- Department of Defense via the High Performance Computing Modernization Program
- National Science Foundation (NCSA)
- Department of Energy (Argonne Leadership Computing Facility)
- Department of Energy (Oak Ridge Leadership Computing Facility)
- Department of Energy (National Energy Research Scientific Computing Center)
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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