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An effective energy gradient expression for divide-and-conquer second-order Mo\ller-Plesset perturbation theory.
- Source :
- Journal of Chemical Physics; 1/28/2013, Vol. 138 Issue 4, p044102-044102-11, 1p, 2 Diagrams, 8 Charts, 6 Graphs
- Publication Year :
- 2013
-
Abstract
- We recently proposed a linear-scaling evaluation scheme for the second-order Mo\ller-Plesset perturbation (MP2) energy based on the divide-and-conquer (DC) method [M. Kobayashi, Y. Imamura, and H. Nakai, J. Chem. Phys. 127, 074103 (2007)]. In this paper, we propose an approximate but effective expression for the first derivative of the DC-MP2 energy. The present scheme evaluates the one- and two-body density matrices, which appear in the MP2 gradient formula, in the DC manner; that is, the entire matrix is obtained as the sum of subsystem matrices masked by the partition matrix. Therefore, the method requires solving only the local Z-vector equations. Illustrative applications to three types of systems, peptides, Si surface model, and delocalized polyenes, reveal the effectiveness of the present method. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 138
- Issue :
- 4
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 85208979
- Full Text :
- https://doi.org/10.1063/1.4776228