Chapter 9 - Software and hardware

Abstract

The growing demands for applications have promoted the development of various software for quantum chemistry and molecular dynamics simulations. Software for quantum chemistry, such as Gaussian, GAMESS, and NWChem, provides a wide range of methods for solving the Schrödinger equation, including Hartree–Fock, density functional theory, and post-Hartree–Fock methods. Additionally, software for molecular dynamics simulations, such as GROMACS and AMBER, offers advanced algorithms for calculating interatomic interactions and integrating the equations of motion. On the other hand, due to the computationally intensive nature for quantum chemistry and molecular dynamics simulations, there is a large gap between computer performance and application requirements. Therefore various types of hardware, including CPUs, GPUs, FPGAs, and ASICs, are used to accelerate simulations. Orders of magnitude improvement in the speed can be achieved with these hardware, which allows for long timescale simulations.