GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers

TL;DR

This paper presents a GPU-accelerated large-scale quantum molecular dynamics simulation method for modeling the polymerization of C60 molecular crystals under extreme conditions, enabling more efficient and extensive simulations.

Contribution

It introduces a GPU-accelerated linear scaling tight binding molecular dynamics approach for simulating large-scale C60 polymerization.

Findings

GPU acceleration significantly speeds up TBMD simulations.

Two sets of tight binding parameters were tested for accuracy.

The method enables large-scale quantum molecular dynamics simulations.

Abstract

Polymerization of C60 molecular crystal under high pressure and high temperature is simulated by using linear scaling tight binding molecular dynamics (TBMD) with Graphic Processing Unit (GPU) as a computational accelerator for matrix-matrix multiplication. Two sets of tight binding parameters were tested.