Nuclear quantum effects in molecular dynamics simulations

• Published in: arXiv.org
• Main Authors: Dammak, H, Hayoun, M, Brieuc, F, Geneste, G
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 07.05.2019
• Subjects: Access time; Anharmonicity; Classical mechanics; Computer simulation; Computing time; Energy dissipation; Energy distribution; Harmonic oscillators; Molecular dynamics; Physics - Computational Physics; Physics - Quantum Physics; Physics - Statistical Mechanics; Power spectral density; Quantum phenomena; Thermal baths; Time correlation functions; White noise

To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman. However, the huge computation time required for the PIMD reduces its range of applicability. Another drawba...