Wannier-function-based ab initio Hartree-Fock approach extended to polymers: Applications to the LIH chain and trans-polyacetlylene

Article

关键词: BODY PERTURBATION-THEORY;    ELECTRONIC-STRUCTURE CALCULATIONS;    CRYSTAL ORBITAL CALCULATIONS;    COUPLED-CLUSTER THEORY;    CORRELATION-ENERGY;    ABINITIO CALCULATIONS;    NUMERICAL APPLICATION;    LOCALIZED ORBITALS;    INFINITE POLYMERS;    LITHIUM HYDRIDE;   

DOI  :  10.1103/PhysRevB.58.4325

来源: SCIE

【 摘 要 】

A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the UH chain and trans-polyacetylene. In addition to being the first application of our approach to one-dimensional systems, this work also demonstrates its applicability to covalent systems. Both minimal as well as extended basis sets were employed in the present study and excellent agreement was obtained with the Bloch orbital based approaches. Cohesive energies, optimized lattice parameters, and the band structure are presented. Localization characteristics of the Wannier functions are also discussed.

【 授权许可】

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