ElVibRot-MPI: parallel quantum dynamics with Smolyak algorithm for general molecular simulation

TL;DR

This paper introduces ElVibRot-MPI, a parallel quantum dynamics software utilizing the Smolyak algorithm, enabling flexible, high-accuracy molecular simulations with impressive parallel efficiency for systems with tens of degrees of freedom.

Contribution

It presents a novel parallel quantum dynamics package that employs the Smolyak algorithm, offering high flexibility and efficiency for complex molecular simulations.

Findings

High accuracy in simulations using Smolyak sparse grids

Parallel efficiency enables simulations with tens of degrees of freedom

Flexible setup without Hamiltonian form limitations

Abstract

A parallelized quantum dynamics package using the Smolyak algorithm for general molecular simulation is introduced in this work. The program has no limitation of the Hamiltonian form and provides high flexibility on the simulation setup to adapt to different problems. Taking advantage of the Smolyak sparse grids formula, the simulation could be performed with high accuracy, and in the meantime, impressive parallel efficiency. The capability of the simulation could be up to tens of degrees of freedom. The implementation of the algorithm and the package usage are introduced, followed by typical examples and code test results.