Role of HPC in DFT Calculations of Classical Molecule Simulations

Molecular simulations are required in a number of molecular dynamics applications, including drug research, to comprehend their potential efficacy. To have accurate molecular dynamics simulations, the accurate quantum mechanical simulations are needed. Unfortunately, quantum mechanical simulations are so computationally expensive, researchers are forced to employ less precise approximations, resulting in less effective results. For molecular simulations, accurate computations are limited to relatively small systems and short time scales. As a result, the key objective is to improve the accuracy of quantum mechanical simulations while minimizing computation time. This paper discusses about the role of High Performance Computing (HPC) for Density functional theory (DFT) calculations of molecules.