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Selected configuration interaction method using sampled first-order corrections to wave functions
| 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)
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Submitter: 長谷川 淳也
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