Literature DB >> 18647010

Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock-type exchange introduce excitonic effects?

Artur F Izmaylov1, Gustavo E Scuseria.   

Abstract

We examine the time-dependent density functional theory (TD-DFT) equations for calculating excitation energies in solids with Gaussian orbitals and analytically show that for semilocal functionals, their lowest eigenvalue collapses to the minimum band orbital energy difference. With the introduction of nonlocal Hartree-Fock-type exchange (as in hybrid functionals), this result is no longer valid, and the lowest TD-DFT eigenvalue reflects the appearance of excitonic effects. Previously reported "charge-transfer" problems with semilocal TD-DFT excitations in molecules can be deduced from our analysis by taking the limit to infinite lattice constant.

Year:  2008        PMID: 18647010     DOI: 10.1063/1.2953701

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  4 in total

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Authors:  Roberto Peverati; Donald G Truhlar
Journal:  J Chem Phys       Date:  2012-04-07       Impact factor: 3.488

2.  Quantum chemical investigations of AlN-doped C60 for use as a nano-biosensor in detection of mispairing between DNA bases.

Authors:  Shamoon Ahmad Siddiqui; Nadir Bouarissa; Tabish Rasheed; A Al-Hajry
Journal:  J Biosci       Date:  2014-12       Impact factor: 1.826

3.  Screened hybrid density functionals for solid-state chemistry and physics.

Authors:  Benjamin G Janesko; Thomas M Henderson; Gustavo E Scuseria
Journal:  Phys Chem Chem Phys       Date:  2008-11-05       Impact factor: 3.676

4.  Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases.

Authors:  Michael E Foster; Bryan M Wong
Journal:  J Chem Theory Comput       Date:  2012-07-02       Impact factor: 6.006

  4 in total

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