Wave-function-based correlated ab initio calculations on crystalline solids

Article

关键词: HARTREE-FOCK APPROACH;    LITHIUM HYDRIDE;    ELECTRONIC CORRELATION;    STATE;    EQUATION;    LIH;    SEMICONDUCTORS;    DIFFRACTION;    PRESSURE;    ENERGIES;   

DOI  :  10.1103/PhysRevB.60.5211

来源: SCIE

【 摘 要 】

We present a wave-function-based approach to correlated ab initio calculations on crystalline insulators of infinite extent. It uses the representation of the occupied and the unoccupied (virtual) single-particle states of the infinite solid in terms of Wannier functions. Electron correlation effects are evaluated by considering virtual excitations from a small region in and around the reference cell, keeping the electrons of the rest of the infinite crystal frozen at the Hartree-Fock level. The method is applied to study the ground-state properties of the LiH crystal and is shown to yield rapidly convergent results. [S0163-1829(99)15531-0].

【 授权许可】

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