Abstract
In 2009, the authors implemented the linear-scaling divide-and-conquer (DC) methods into the GAMESS quantum chemistry package. This program enabled fast energy calculations of closed-shell large molecules with high accuracy in Hartree-Fock (HF), density functional theory, and post-HF levels of theory. After the first implementation, we extended the applicability of the DC scheme into several directions. In this Paper, we summarized recent and future developments in the DC code in GAMESS, namely, the energy gradient methods and open-shell treatments.
| Original language | English |
|---|---|
| Pages (from-to) | 1145-1150 |
| Number of pages | 6 |
| Journal | Procedia Computer Science |
| Volume | 4 |
| DOIs | |
| Publication status | Published - 2011 Jun 15 |
| Event | 11th International Conference on Computational Science, ICCS 2011 - Singapore, Singapore Duration: 2011 Jun 1 → 2011 Jun 3 |
Keywords
- Divide-and-conquer method
- Electron correlation
- Energy gradient
- Open-shell system
- Self-consistent field calculation
ASJC Scopus subject areas
- Computer Science(all)
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Nakai, H., & Kobayashi, M. (2011). Linear-scaling electronic structure calculation program based on divide-and-conquer method. Procedia Computer Science, 4, 1145-1150. https://doi.org/10.1016/j.procs.2011.04.122