2016 Fiscal Year Final Research Report
Development of relativistic quantum Monte Carlo methods and their application to core-excitations
| Project/Area Number |
25810016
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Gifu University (2015-2016)
The Institute of Physical and Chemical Research (2013-2014) |
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Principal Investigator |
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| Project Period (FY) |
2013-04-01 – 2017-03-31
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| Keywords | 量子モンテカルロ法 / 相対論効果 |
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| Outline of Final Research Achievements |
We have developed two-component relativistic quantum Monte Carlo methods, based on the regular approximation (RA) methods i.e. infinite-order RA, and first-order RA. The developed methods take advantage of the existing non-relativistic QMC methods and their programs, and are suitable for massively parallel computing. We have implemented spin-orbit and energy gradient calculation schemes into our program code. Applicability of the relativistic QMC methods to core-excitations have been investigated.
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| Free Research Field |
物理化学
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