Departmental Papers (MSE)

Document Type

Journal Article

Date of this Version

12-16-2008

Abstract

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.

Comments

Quasiatomic orbitals for ab initio tight-binding analysis Xiaofeng Qian, Ju Li, Liang Qi, Cai-Zhuang Wang, Tzu-Liang Chan, Yong-Xin Yao, Kai-Ming Ho, and Sidney Yip, Phys. Rev. B 78, 245112 (2008), DOI:10.1103/PhysRevB.78.245112

Copyright American Physical Society. Reprinted from Physical Review B, Volume 78, Issue 24, Article 2245112, December 2008, 22 pages.
Publisher URL: http://link.aps.org/doi/10.1103/PhysRevB.78.245112

Keywords

AUGMENTED-WAVE METHOD, PARRINELLO MOLECULAR-DYNAMICS, LOCALIZED WANNIER FUNCTIONS, COMPOSITE ENERGY-BANDS, MINIMAL BASIS-SETS, ULTRASOFT PSEUDOPOTENTIALS, ELECTRON CORRELATION, MODEL, CRYSTALS, DENSITY

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Date Posted: 26 May 2009

This document has been peer reviewed.