Software introduction "PIMD"

Shiga, Motoyuki ; Thomsen, B. ; Nagai, Yuki

The parallel molecular simulation software "PIMD" will be presented. The use of PIMD will be explained through specific examples such as water structure by ab initio path integral molecular dynamics, quantum diffusion of hydrogen in metal by ring polymer molecular dynamics, machine learning potential generation and phonon properties of superconductors, and polyalcohol dehydration reaction by metadynamics.

Language	:	Japanese
Journal	:	Ansanburu
Volume	:	25
Number	:	4
Pages	:	p.303 - 310
Publication Year/Month	:	2023/10
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Keywords	:	no keyword
Research Facility	:	大型計算機・スパコン(東海)
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Registration No. : AA20230601
JAEA Abstracts No. : 52000193
Paper Submission No. : 27617

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