Variational path integral molecular dynamics study of a water molecule

24th IUPAP Conference on Computational Physics

物理学;计算机科学

Miura, Shinichi^1

School of Mathematics and Physics, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan^1

关键词: Adiabatic potential energy surface;    Path integral method;    Path-integral molecular dynamics;    Quantum distribution;    Target systems;    Trial wavefunction;    Water molecule;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/454/1/012023/pdf
DOI  :  10.1088/1742-6596/454/1/012023

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

In the present study, a variational path integral molecular dynamics method developed by the author [Chem. Phys. Lett. 482, 165 (2009)] is applied to a water molecule on the adiabatic potential energy surface. The method numerically generates an exact wavefunction using a trial wavefunction of the target system. It has been shown that even if a poor trial wavefunction is employed, the exact quantum distribution is numerically extracted, demonstrating the robustness of the variational path integral method.