Recent developments in the general atomic and molecular electronic structure system
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Apr 16, 2020
- Source ID
- 10.1063/5.0005188
Entities
People
- Alistair P. Rendell
- Ananta Tiwari
- Anastasia O Gunina
- Bryce Westheimer
- Buu Q. Pham
- Colleen Bertoni
- David Poole
- Dipayan Datta
- Dmitri G Fedorov
- Emilie B Guidez
- Federico Zahariev
- Giuseppe Maria Junior Barca
- Hiroya Nakata
- Hui Li
- Ilias Magoulas
- J. Emiliano Deustua
- Jeffrey R. Gour
- Jesse J Lutz
- Joani Mato
- Jorge L. Galvez Vallejo
- Joseph Ivanic
- Jun Shen
- Karol Kowalski
- Klaus Ruedenberg
- Laura Carrington
- Luke B. Roskop
- Lyudmila V. Slipchenko
- Mark S. Gordon
- Marta Włoch
- Masha Sosonkina
- Michael W. Schmidt
- Nuwan De Silva
- Peng Xu
- Piotr Piecuch
- Sarom S. Leang
- Spencer R Pruitt
- Stephan Irle
- Taylor Harville
- Tosaporn Sattasathuchana
- Vaibhav Sundriyal
- Vladimir Mironov
- Wei Li
Organizations
- Air Force Office of Scientific Research
- Argonne National Laboratory
- Australian National University
- Battelle Memorial Institute
- Cray
- Frederick National Laboratory for Cancer Research
- Intel Corporation
- International Business Machines Corporation (Armonk, NY)
- Iowa State University
- Kyocera
- Michigan State University
- Microsoft
- Moscow State University
- Nanjing University
- National Institute of Advanced Industrial Science and Technology
- Nvidia
- Oak Ridge National Laboratory
- Old Dominion University
- Purdue University
- Sandia National Laboratories
- United States Department of Defense
- United States Department of Energy
- University of Colorado Denver
- University of Nebraska–Lincoln
- Western New England University