NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
| Main Author: | CPC, Mendeley |
|---|---|
| Other Authors: | Valiev, M., Bylaska, E.J., Govind, N., Kowalski, K., Straatsma, T.P., Van Dam, H.J.J., Wang, D., Nieplocha, J., Apra, E., Windus, T.L., de Jong, W.A. |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2010
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/76233tt7cn |
Daftar Isi:
- Abstract The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures. This paper provides an overview of NWCh... Title of program: NWChem Catalogue Id: AEGI_v1_0 Nature of problem Large-scale atomistic simulations of chemical and biological systems require efficient and reliable methods for ground and excited solutions of many-electron Hamiltonian, analysis of the potential energy surface, and dynamics. Versions of this program held in the CPC repository in Mendeley Data AEGI_v1_0; NWChem; 10.1016/j.cpc.2010.04.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)