Density functional tight binding: values of semi-empirical methods in an ab initio era-Reference-Cited by-同舟云学术

Density functional tight binding: values of semi-empirical methods in an ab initio era

Published:2014 Issue:28 Volume:16 Page:14368-14377
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cui Qiang¹²³,Elstner Marcus⁴⁵⁶

Affiliation:

1. Department of Chemistry and Theoretical Chemistry Institute

2. University of Wisconsin-Madison

3. Madison, USA

4. Institute of Physical Chemistry

5. Karlsruhe Institute of Technology

6. 76131 Karlsruhe, Germany

Abstract

Semi-empirical (SE) methods are derived from Hartree–Fock (HF) or Density Functional Theory (DFT) by neglect and approximation of electronic integrals.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP00908H

Reference123 articles.

1. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

2. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

3. The SCC-DFTB method and its application to biological systems

4. Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction

5. DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

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