Many-body Green's function theory of electrons and nuclei beyond the Born-Oppenheimer approximation

Article

关键词: DYNAMICS;    CRYSTAL;    DENSITY;    PHONONS;    MOTIONS;    ENERGY;   

DOI  :  10.1103/PhysRevB.101.235153

来源: SCIE

【 摘 要 】

The method of many-body Green's functions is developed for arbitrary systems of electrons and nuclei starting from the full (beyond Born-Oppenheimer) Hamiltonian of Coulomb interactions and kinetic energies. The theory presented here resolves the problems arising from the translational and rotational invariance of this Hamiltonian that afflict the existing many-body Green's function theories. We derive a coupled set of exact equations for the electronic and nuclear Green's functions and provide a systematic way to approximately compute the properties of arbitrary many-body systems of electrons and nuclei beyond the Born-Oppenheimer approximation. The case of crystalline solids is discussed in detail.

【 授权许可】

Free