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Selected configuration interaction method using sampled first-order corrections to wave functions

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Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/70978

Title: Selected configuration interaction method using sampled first-order corrections to wave functions
Authors: Ohtsuka, Yuhki Browse this author
Hasegawa, Jun-ya Browse this author →KAKEN DB
Issue Date: 17-Jul-2017
Publisher: American Institute of Physics (AIP)
Journal Title: Journal of Chemical Physics
Volume: 147
Issue: 3
Start Page: 034102
Publisher DOI: 10.1063/1.4993214
PMID: 28734280
Abstract: A new selected configuration interaction (CI) method was proposed for the potential energy surfaces of quasi-degenerate and excited states. Slater determinants are generated by sampling the first-order corrections to the target-state wave functions using the quantum Monte Carlo method in determinant space. As in the Monte Carlo (MC) CI method, the wave function is improved at each iteration by generating new determinants and applying a pruning step. Compared to the random generation in the MCCI calculations, the number of iterations before convergence is significantly reduced. Regarding the potential energy curves of the ground and excited states of C2, the non-parallelity errors were sufficiently small, thus indicating the method’s applicability to the calculations of potential energy surfaces.
Rights: The following article appeared in J. Chem. Phys. 147, 034102, 2017 and may be found at http://dx.doi.org/10.1063/1.4993214.
Type: article
URI: http://hdl.handle.net/2115/70978
Appears in Collections:触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 長谷川 淳也

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