Reduced density matrix and combined dynamics of electrons and nuclei

• المؤلفون الرئيسيون: Zhao, Yang, Yokojima, Satoshi, Chen, Guan Hua
• مؤلفون آخرون: School of Materials Science & Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2011
• الموضوعات: DRNTU::Science::Physics::Atomic physics::Solid state physics
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/92416; http://hdl.handle.net/10220/6751

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...