MCEND: an open-source program for quantum electron-nuclear dynamics

DOI10.1016/J.CPC.2024.109405MaRDI QIDQ6660234zbMATH OpenFDO

Authors Inga S. Ulusoy, Lucas E. Aebersold, Cong Wang, Angela K. Wilson

Publication date 10 January 2025

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/J.CPC.2024.109405

zbMATH Keywords

electron-nuclear dynamicsquantum dynamicstime-dependent Schrödinger equation

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

Cites work

• A New Method of Interpolation and Smooth Curve Fitting Based on Local Procedures
• Converting translation operators into plane polar and spherical coordinates and their use in determining quantum-mechanical wavefunctions in a representation-independent fashion
• Introduction to quantum mechanics
• One-dimensional Coulomb-like problem in general case of deformed space with minimal length
• Quantum dynamics via adiabatic ab initio centroid molecular dynamics
• Solving Ordinary Differential Equations I
• WavePacket: a Matlab package for numerical quantum dynamics. I: Closed quantum systems and discrete variable representations

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