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

TL;DR

QMol-grid is a MATLAB package that enables quantum-mechanical simulations of atomic and molecular systems in one dimension, supporting various theoretical methods and time-dependent simulations within an accessible programming environment.

Contribution

It introduces a MATLAB-based toolkit for quantum simulations that integrates multiple methods and time-dependent approaches in a user-friendly object-oriented framework.

Findings

Supports ground and excited state calculations

Enables real-time TDSE and TDDFT simulations

Facilitates access to wave functions and orbitals

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.