Ab initio Wannier-function-based many-body approach to Born charges of crystalline insulators

Article

关键词: HARTREE-FOCK;    LITHIUM HYDRIDE;    CORRELATION-ENERGY;    WAVE-FUNCTION;    POLARIZATION;    SOLIDS;    PHASE;    LICL;    LIF;   

DOI  :  10.1103/PhysRevB.70.241103

来源: SCIE

【 摘 要 】

In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators by including the electron-correlation effects. The scheme is implemented entirely in the real space, using Wannier functions as single-particle orbitals. Correlation effects are computed by including virtual excitations from the Hartree-Fock mean field, and the excitations are organized as per a Bethe-Goldstone-like many-body hierarchy. The results of our calculations suggest that the approach presented here is promising.

【 授权许可】

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