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Shiga, Motoyuki; Thomsen, B.; Nagai, Yuki
Ansanburu, 25(4), p.303 - 310, 2023/10
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.
Yonetani, Yoshiteru; Kono, Hidetoshi
Ansanburu, 14(4), p.182 - 186, 2012/10
no abstracts in English
Shiga, Motoyuki
Ansanburu, 14(2), p.102 - 105, 2012/04
Owing to the development of large-scale parallel computers, first-principles simulation which combines molecular simulation and 
electronic structure calculation is widely used nowadays all over the world. This technique has access to various physical properties of complex many-body systems relevant to the electronic structures, such as chemical reactivity and response to electromagnetic field. In this paper, the basic idea of electronic structure theory is reviewed as a guide to carry out first-principles simulations.
Ikeda, Takashi
Ansanburu, 10(2), p.3 - 8, 2008/04
no abstracts in English
Shiga, Motoyuki
Ansanburu, 7(2), p.21 - 25, 2005/04
In general, quantitative estimation of heat capacity has been a difficult but an important issue in molecular simulation. This is because heat capacity involves quantum mechanics of atomic motions, particularly at the low temperature range. One of the useful approaches to such quantum systems is path integral simulation method. However, heat capacity, which is the dispersion of energy, is so computationally demanding that it was not feasible until the recent development of parallel computers and efficient algorithms. In this paper, we introduce a path integral molecular dynamics approach for the estimation of heat capacities, and apply this technique to three states of water.
Shimizu, Futoshi; Kaburaki, Hideo
Ansanburu, (22), p.23 - 29, 2003/04
no abstracts in English
