期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 116, 期 18, 页码 1328-1336出版社
WILEY
DOI: 10.1002/qua.25176
关键词
quantum computing; phase estimation; nuclear orbital plus molecular orbital method; Born-Oppenheimer approximation
类别
资金
- Grant Agency of the Czech Republic (GACR) [203/08/0626]
- Charles University [SVV 260214]
- Grants-in-Aid for Scientific Research [26248009] Funding Source: KAKEN
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital method. We give the details of the algorithm and demonstrate its performance by classical simulations. Two isotopomers of the hydrogen molecule (H-2, HT) were chosen as representative examples and calculations of the lowest rotationless vibrational transition energies were simulated. (C) 2016 Wiley Periodicals, Inc.
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