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Wave functions obtained from plane-wave density-functional theory (DFT) calculations using norm-conserving pseudopotential, ultrasoft pseudopotential, or projector augmented-wave method are efficiently and robustly transformed into a set of spatially localized nonorthogonal quasiatomic orbitals (QOs) with pseudoangular momentum quantum numbers. We demonstrate that these minimal-basis orbitals can exactly reproduce all the electronic structure information below an energy threshold represented in the form of environment-dependent tight-binding Hamiltonian and overlap matrices. Band structure, density of states, and the Fermi surface are calculated from this real-space tight-binding representation for various extended systems (Si, SiC, Fe, and Mo) and compared with plane-wave DFT results. The Mulliken charge and bond order analyses are performed under QO basis set, which satisfy sum rules. The present work validates the general applicability of Slater and Koster's scheme of linear combinations of atomic orbitals and points to future ab initio tight-binding parametrizations and linear-scaling DFT development.
AUGMENTED-WAVE METHOD, PARRINELLO MOLECULAR-DYNAMICS, LOCALIZED WANNIER FUNCTIONS, COMPOSITE ENERGY-BANDS, MINIMAL BASIS-SETS, ULTRASOFT PSEUDOPOTENTIALS, ELECTRON CORRELATION, MODEL, CRYSTALS, DENSITY
Qian, X., Li, J., Qi, L., Wang, C., Chan, T., Yao, Y., Ho, K., & Yip, S. (2008). Quasiatomic orbitals for ab initio tight-binding analysis. Retrieved from https://repository.upenn.edu/mse_papers/164
Date Posted: 26 May 2009
This document has been peer reviewed.