Nuclear Quantum Effect and H/D Isotope Effect on Hydrogen-Bonded Systems with Path Integral Simulation

  • Kimichi Suzuki
  • Yukio Kawashima
  • Masanori Tachikawa
Chapter
First Online:

Abstract

In the past two decades, ab initio path integral (PI) simulation, in particular, ab initio path integral molecular dynamics simulation has reached its maturity and has been widely used to take account of nuclear quantum effects, such as zero-point vibrational energy and tunneling, in complex many-body systems. In particular, this method has significantly contributed to provide important insights into structures and fluctuation of the hydrogen-bonded systems as well as their isotopomers at finite temperature. In this chapter, we will review the recent advances in ab initio PI simulation. The development of an efficient algorithm for ab initio PI simulation and some applications will be featured. The efficient algorithm for path integral hybrid Monte Carlo method based on the second- and fourth-order Trotter expansion, which realizes large reduction of computational effort without loss of accuracy, will be described in detail. The applications focusing on the hydrogen-bonded systems, protonated and deprotonated water dimers (H5O2 + and H3O2 −), F−(H2O)n (n = 1–3) clusters, and hydrogen maleate anion demonstrate the ability and powerfulness of PI simulation.

Keywords

Ab initio path integral simulation Nuclear quantum effect Hydrogen-bonded structure Geometrical isotope effect 
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Notes

Acknowledgements

This work is partly supported by Grants-in-Aid for Scientific Research (KAKENHI) of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Grant Numbers of 16K05676 (YK), 15KT0067, and 16H00780 (MT). Theoretical calculations were partly performed at the Research Center for Computational Science, Institute for Molecular Science, Japan, and the K computer and other computers provided by the RIKEN Advanced Institute for Computational Science through the HPCI System Research project.

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Copyright information

© Springer Nature Singapore Pte Ltd. 2018

Authors and Affiliations

  • Kimichi Suzuki
    • 1
  • Yukio Kawashima
    • 2
  • Masanori Tachikawa
    • 1
  1. 1.Quantum Chemistry Division, Graduate School of ScienceYokohama City UniversityYokohamaJapan
  2. 2.RIKEN Advanced Institute for Computational ScienceKobeJapan

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