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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) May 10, 2010

Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods

Andreas Görling , Andrey Ipatov , Andreas W. Götz and Andreas Heßelmann
From the journal Zeitschrift für Physikalische Chemie
https://doi.org/10.1524/zpch.2010.6108

Abstract

Kohn-Sham methods with orbital-dependent exchange-correlation functionals, in particular exact-exchange methods, are discussed. The numerical stability of optimized-effective-potential methods to construct the exchange-correlation potential in the case of orbital-dependent energy functionals is considered. A numerically stable exact-exchange Kohn-Sham method is briefly presented. A new ansatz for time-dependent density-functional methods in the response regime is considered and an exact-exchange time-dependent density-functional method based on it is discussed and it is demonstrated that this methods is able to treat qualitatively correctly charge-transfer excitations.

Keywords: Density-functional Theory; Time-dependent Density-functional Theory; Orbital-dependent Functionals; Exact Exchange
* Correspondence address: Universität Erlangen, Lehrstuhl für Theoretische Chemie, Egerlandstraûe 3, 91058 Erlangen, Deutschland,
Published Online: 2010-5-10
Published in Print: 2010-4-1

© by Oldenbourg Wissenschaftsverlag, Erlangen, Germany

From the journal
Zeitschrift für Physikalische Chemie
Zeitschrift für Physikalische Chemie
Volume 224 Issue 3-4

Journal and Issue

Articles in the same Issue

Preface
A Critical Evaluation of the Dynamical Thresholding Algorithm in Coupled Cluster Calculations
An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory
Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods
Electron Structure Quantum Monte Carlo
First-Principles Calculation of Electronic Excitations in Solids with SPEX
Development of a Wavefunction-based Ab Initio Method for Metals Applying the Method of Increments
Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties
A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria
A Quasirelativistic Two-component Density Functional and Hartree-Fock Program
Self-interaction Free Relativistic Spin-density Functional Theory
Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code
Orbital-dependent Representation of Correlation Energy Functional
Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory
Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods
Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories. javascript:filterformular(´3´)
Fully Automated Implementation of the Incremental Scheme for Correlation Energies
Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrödinger Equation
On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Becke’s B05 Model
Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method
The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules
Extended Systems in Electrostatic Fields
Exact Solutions for a Two-electron Quantum Dot Model in a Magnetic Field and Application to More Complex Sytems
Adaptive Methods in Quantum Chemistry
A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method
Canonical Tensor Products as a Generalization of Gaussian-type Orbitals
Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level
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