2005/04/27 by V. I. Anisimov, В. И. Анисимов, Anton Kozhevnikov +1 · 30 citations
Earth and Planetary Sciences · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Atomic physics #Basis (linear algebra) #Basis set #Density functional theory #Eigenvalues and eigenvectors #Excitation #Geometry #High-pressure geophysics and materials #Mathematics #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #State (computer science) #Wannier function #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.72.075125
published in Physical Review B 72(7) (American Physical Society) · 13 pages, 6 figures, 1 table
arxiv created 2005/04/27 · openalex publication_date 2005/08/18 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We propose a computational scheme for materials where standard local density approximation (LDA) fails to produce a satisfactory description of excitation energies. The method uses Slater's ``transition state'' approximation and Wannier functions basis set. We define a correction to LDA functional in such a way that its variation produces one-electron energies for Wannier functions equal to the energies obtained in transition state constrained LDA calculations. In the result eigenvalues of the proposed functional could be interpreted as excitation energies of the system under consideration. The method was applied to MgO, Si, NiO, and BaBiO3 and gave an improved agreement with experimental data of energy gap values comparing with LDA.