2017年7月
Selected configuration interaction method using sampled first-order corrections to wave functions
JOURNAL OF CHEMICAL PHYSICS
- ,
- 巻
- 147
- 号
- 3
- 開始ページ
- 034102
- 終了ページ
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1063/1.4993214
- 出版者・発行元
- AMER INST PHYSICS
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 C-2, the non-parallelity errors were sufficiently small, thus indicating the method's applicability to the calculations of potential energy surfaces. Published by AIP Publishing.
- リンク情報
- ID情報
-
- DOI : 10.1063/1.4993214
- ISSN : 0021-9606
- eISSN : 1089-7690
- Web of Science ID : WOS:000406129100005