ab initio path integral molecular dynamics:
nuclear quantum effect
Motoyuki Shiga
CCSE, Japan Atomic Energy Agency,
6-9-3 Higashi-Ueno, Taito-ku, Tokyo 110-0015, Japan,
Nuclear quantum effect such as zero point vibration or tunneling is important in
molecular systems containing light atoms like hydrogen, and it is considered to have
influence on the chemical and physical properties.
In this presentation, first I would like
to introduce the basic methodology of ab initio path integral molecular dynamics [1-4], in
which both electrons and nuclei are treated quantum mechanically from first principles.
Then, I will demonstrate some application studies on the quantum and thermal fluctuations
of small water clusters using path integral simulations [5-13]. Particular focus here will
be the geometrical isotope effect of hydrogen bonds.
Finally, I will briefly comment on
an efficient way for hybrid QM/MM path integral simulations [14], in order to deal with
larger systems based on the ONIOM scheme [15].
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[14] M. Shiga and M. Tachikawa, Mol. Simul. 33, 171 (2007).
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