Orbital-dependent density functionals: theory and applications

DOI10.1103/REVMODPHYS.80.3zbMATH Open1205.81153MaRDI QIDQ3077052FDOQ3077052

Authors: Stephan Kümmel, Leeor Kronik 

Publication date: 21 February 2011

Published in: Reviews of Modern Physics (Search for Journal in Brave)

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Mathematics Subject Classification ID

Molecular physics (81V55)

Cites Work

• Time-dependent density functional theory
• Correlation Energy of a Free Electron Gas
• Title not available (Why is that?)
• A Simplification of the Hartree-Fock Method
• Electronic Structure
• New Method for Calculating Wave Functions in Crystals and Molecules
• Sopra lo Spostamento per Pressione delle Righe Elevate delle Serie Spettrali
• Localized Atomic and Molecular Orbitals
• Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
• Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals
• Self-interaction correction with an explicitly density-dependent functional
• Numerical aspects of real-space approaches to strong-field electron dynamics
• KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY

Cited In (26)

• Density Functional Theories and Self-energy Approaches
• Orbital-Dependent Functionals for the Exchange-Correlation Energy: A Third Generation of Density Functionals
• A scalable and accurate algorithm for the computation of Hartree-Fock exchange
• Excited states properties of organic molecules: from density functional theory to the {\(GW\)} and Bethe-Salpeter Green's function formalisms
• Application of van der Waals density functionals to two dimensional systems based on a mixed basis approach
• Quantum dissipative dynamics (QDD): a real-time real-space approach to far-off-equilibrium dynamics in finite electron systems
• Ab initio calculation of the deformation potential and photoelastic coefficients of silicon with a non-uniform finite-difference solver based on the local density approximation
• Density functionals and model Hamiltonians: pillars of many-particle physics
• On the exact treatment of time-dependent self-interaction correction
• Local exchange potentials for electronic structure calculations
• Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
• A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms
• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
• Development of an exchange-correlation functional with uncertainty quantification capabilities for density functional theory
• Accurate relativistic density functional for exchange energy of atomic nuclei
• Self-interaction correction in a simple model
• Is an interacting ground state (pure state) \(v\)-representable density also non-interacting ground state \(v\)-representable by a Slater determinant? In the absence of degeneracy, yes!
• The generalized SIC-OEP formalism and the generalized SIC-Slater approximation (stationary and time-dependent cases)
• Bonds, lone pairs, and shells probed by means of on-top dynamical correlations
• A mathematical perspective on density functional perturbation theory
• Complexities in modeling of heterogeneous catalytic reactions
• Electronic Structure Calculations at Macroscopic Scales using Orbital-Free DFT
• Finite Element Approximations in Orbital-Free Density Functional Theory
• Towards the Description of Covalent Bonds in Subsystem Density-Functional Theory
• Time-dependent generalized Kohn-Sham theory
• Generalization of the variational principle and the Hohenberg and Kohn theorems for excited states of fermion systems

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