40 citations · 164 across the 11 of their papers we have counts for
5 papers · 1 filter
Inelastic Neutron Scattering of Hydrogen in Palladium Studied by Semiclassical Dynamics
Motoyuki Shiga, Bo Thomsen, Hajime Kimizuka
Inelastic neutron scattering (INS) spectra of hydrogen in face-centered cubic palladium have been calculated considering nuclear quantum effects (NQE) at finite temperatures. The c…
Path Integral Brownian Chain Molecular Dynamics: A Simple Approximation of Quantum Vibrational Dynamics
Motoyuki Shiga
An approximate approach to quantum vibrational dynamics, "Brownian Chain Molecular Dynamics (BCMD)", is proposed to alleviate the chain resonance and curvature problems in the imag…
Nuclear Quantum Effects on Autoionization of Water Isotopologues Studied by Ab Initio Path Integral Molecular Dynamics
Bo Thomsen, Motoyuki Shiga
In this study we investigate the nuclear quantum effects (NQEs) on the acidity constant (pKA) of liquid water isotopologues at the ambient condition by path integral molecular dyna…
A screened automated structural search with semiempirical methods
Yukihiro Ota, Sergi Ruiz-Barragan, Masahiko Machida +1
We developed an interface program between a program suite for an automated search of chemical reaction pathways, GRRM, and a program package of semiempirical methods, MOPAC. A two-…
On the hierarchical parallelization of ab initio simulations
Sergi Ruiz-Barragan, Kazuya Ishimura, Motoyuki Shiga
A hierarchical parallelization has been implemented in a new unified code PIMD-SMASH for ab initio simulation where the replicas and the Born-Oppenheimer forces are parallelized. I…