QMol-grid: A MATLAB package for quantum-mechanical simulations in atomic and molecular systems

Abstract

The QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems, currently implemented in one spatial dimension. It supports ground- and excited-state calculations for the Schrodinger equation, density-functional theory, and Hartree-Fock levels of theory as well as propagators for field-free and field-driven time-dependent Schrodinger equation (TDSE) and real-time time-dependent density-functional theory (TDDFT), using symplectic-split schemes. The package is written using MATLAB's object-oriented features and handle classes. It is designed to facilitate access to the wave function(s) (TDSE) and the Kohn-Sham orbitals (TDDFT) within MATLAB's environment.