Reduced density matrix and combined dynamics of electrons and nuclei

• Main Authors: Zhao, Yang, Yokojima, Satoshi, Chen, Guan Hua
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2011
• Subjects: DRNTU::Science::Physics::Atomic physics::Solid state physics
• Online Access: https://hdl.handle.net/10356/92416; http://hdl.handle.net/10220/6751
• Institution: Nanyang Technological University

Nuclear dynamics is incorporated into an efficient density matrix formalism of electronic dynamics which has been applied to molecular systems containing thousands of atoms. The formalism for the combined dynamics of electrons and nuclei is derived from the Dirac–Frenkel variational principle. The s...