A variational path integral molecular dynamics method applied to molecular vibrational fluctuations

Abstract

In the present study, a variational path integral molecular dynamics method developed by the Miura [Chem. Phys. Lett. 482, (2009) p. 165] is applied to molecular vibrations on adiabatic potential energy surfaces. This method is a molecular dynamics algorithm for a variational path integral method, which can be used to generate the exact ground state numerically. Calculations on a Morse oscillator and a water molecule have been performed. The ground-state energies and the groundstate distributions were accurately calculated.

Quantum structural fluctuation in para-hydrogen clusters revealed by the variational path integral method

“…The variational path integral, 22 which is also called the path integral ground state, 23 is a method to numerically solve many-body ground states exactly. Our molecular dynamics (MD) method of the variational path integral referred as the variational path integral molecular dynamics (VPIMD) [24][25][26][27][28][29][30][31][32] is applied to explore the ground state of the para-hydrogen clusters. Our preliminary studies on the para-hydrogen clusters for N ≤ 20 using VPIMD are found in Refs.…”