DFT xTB - A unified quantum-mechanical hybrid method

Hélio A. Duarte, Thomas Heine, Gotthard Seifert

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

A unified quantum mechanical hybrid method on the basis of density functional theory (DFT) is presented. The method is based on an LCAO-Kohn-Sham ansatz. While a part is treated with standard DFT, for the remaining system non-orthogonal tight-binding (TB) approximations are made for potential and basis functions. This means that it is possible to have covalent bonds in between the DFT and TB parts. The charge fluctuation within the system is controlled by the self-consistent charge technique. Theory, implementation, and first example molecules are presented in this article, and further development is discussed.

Original languageEnglish
Pages (from-to)68-75
Number of pages8
JournalTheoretical Chemistry Accounts
Volume114
Issue number1-3
DOIs
Publication statusPublished - 2005 Sep

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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