Development of relativistic quantum Monte Carlo methods and their application to core-excitations

• Project/Area Number: 25810016
• 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: NAKATSUKA Yutaka 岐阜大学, 地域科学部, 助教 (80591065)
• Project Period (FY): 2013-04-01 – 2017-03-31
• Project Status: Completed (Fiscal Year 2016)
• Budget Amount: ¥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)
• 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.

Research Products

• [Presentation] Relativistic extension of quantum Monte Carlo method for atoms and molecules (2014)
  • Author(s): Y. Nakatsuka
  • Organizer: 5th AICS International Symposium
  • Place of Presentation: 神戸、理化学研究所計算科学研究機構
  • Year and Date: 2014-12-08
  • Invited
• [Presentation] “Development of Relativistic quantum Monte Carlo method: Theory and parallel program” (2013)
  • Author(s): 中塚温 中嶋隆人
  • Organizer: ISTCP-VIII
  • Place of Presentation: ハンガリー、ブダペスト