期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 113, 期 3, 页码 257-262出版社
WILEY
DOI: 10.1002/qua.24092
关键词
local response dispersion method; dispersion potential; analytical energy gradient; S22 benchmark set; geometry optimization
类别
资金
- Strategic Program for Innovative Research (SPIRE) (Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT))
- Global Center Of Excellence (COE) 'Practical Chemical Wisdom' (MEXT)
- Computational Materials Science Initiative (CMSI)
- Practical In-Silico Chemistry for Material Design (Research Institute for Science and Engineering (RISE), Waseda University)
- Next Generation Integrated Nanoscience Simulation Software Project (Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT))
- MEXT [KAKENHI 22750016, KAKENHI 22655008]
- Grants-in-Aid for Scientific Research [22655008, 23750007] Funding Source: KAKEN
This study presents the self-consistent field (SCF) treatment of the local response dispersion (LRD) method. The implementation of SCF involves the modification of the KohnSham Fock matrix by adding the dispersion potential. The derivatives of atomic pseudo-polarizabilities with respect to the density variables, which are required for evaluating the dispersion potential, are efficiently updated in the SCF procedure. Analytical energy gradient of the LRD method is also developed based on the SCF treatment. Numerical assessments of the present treatment clarified that the SCF effect brings about minor changes in both energy and electronic structure. The computational time, and number of SCF iterations, are essentially unaffected by moving from a non-self-consistent implementation to a self-consistent one. For the geometry optimizations for weakly interacting systems, the inclusion of the LRD energy gradients is shown to be essential for accurately demonstrating the intermolecular geometric parameters. (c) 2012 Wiley Periodicals, Inc.
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