Development of large-scale first-principles quantum chemistry method with quantum hydrogen effect

2014 Fiscal Year Final Research Report

• Project/Area Number: 24550005
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: The Institute of Physical and Chemical Research
• Principal Investigator: TOMOMI Shimazaki 独立行政法人理化学研究所, 計算科学研究機構, 研究員 (40551544)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 水素量子効果 / 第一原理計算 / 凝集系 / DFT / 周期境界条件

Outline of Final Research Achievements

We developed an efficient theoretical methodology that takes into account the weak nuclear quantum effect of hydrogen. In our methodology the differences between the weak hydrogen (nuclear) quantum effect and the Born-Oppenheimer approximation are described by a short-range Coulomb-like one　electron potential. In this study, we focused on density functional theory (DFT) with the weak hydrogen quantum effect, and show that there is no strong DFT-functional dependence of the weak hydrogen quantum effect. In addition, we show an electron density analysis to investigate complex calculation results from different DFT functionals considering the hydrogen quantum effect.

Free Research Field

物理化学