2 papers
physics.chem-ph2024
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…
physics.chem-ph2024
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…