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)
|
Allocation Type | Multi-year Fund |
Research Field |
Physical chemistry
|
Research Institution | Gifu University (2015-2016) The Institute of Physical and Chemical Research (2013-2014) |
Principal Investigator |
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Project Period (FY) |
2013-04-01 – 2017-03-31
|
Project Status |
Completed (Fiscal Year 2016)
|
Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2015: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2014: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2013: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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Keywords | 量子モンテカルロ法 / 相対論効果 / 分子科学 / 並列計算機 |
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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Report
(5 results)
Research Products
(2 results)