Graphics processing units accelerated semiclassical initial value representation molecular dynamics

Semiclassical initial value representation for electronically nonadiabatic molecular dynamics

The semiclassical initial value representation ~SC-IVR!, which has recently seen a great deal of interest for treating nuclear dynamics on a single potential energy surface, is generalized to be able to describe electronically nonadiabatic ~i.e., multisurface! processes. The essential idea is a quantization of the classical electron-nuclear Hamiltonian of Meyer and Miller @J. Chem. Phys. 70, 32...

First-principles semiclassical initial value representation molecular dynamics.

In this work, we explore the use of the semiclassical initial value representation (SC-IVR) method with first-principles electronic structure approaches to carry out classical molecular dynamics. The proposed approach can extract the vibrational power spectrum of carbon dioxide from a single trajectory providing numerical results that agree with experiment and quantum calculations. The computat...

Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units

The accelerated molecular dynamics (aMD) method has recently been shown to enhance the sampling of biomolecules in molecular dynamics (MD) simulations, often by several orders of magnitude. Here, we describe an implementation of the aMD method for the OpenMM application layer that takes full advantage of graphics processing units (GPUs) computing. The aMD method is shown to work in combination ...

First - Principles Semiclassical Initial Value Representation

Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics.

A multiple coherent states implementation of the semiclassical approximation is introduced and employed to obtain the power spectra with a few classical trajectories. The method is integrated with the time-averaging semiclassical initial value representation to successfully reproduce anharmonicity and Fermi resonance splittings at a level of accuracy comparable to semiclassical simulations of t...