Orbital-dependent density functionals: Theory and applications

DOI10.1103/RevModPhys.80.3zbMath1205.81153MaRDI QIDQ3077052

Leeor Kronik, Stephan Kümmel

Publication date: 21 February 2011

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

Mathematics Subject Classification ID

81V55: Molecular physics

Related Items

Accurate relativistic density functional for exchange energy of atomic nuclei, Time-dependent generalized Kohn-Sham theory, Quantum dissipative dynamics (QDD): a real-time real-space approach to far-off-equilibrium dynamics in finite electron systems, Bonds, lone pairs, and shells probed by means of on-top dynamical correlations, 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, Generalization of the variational principle and the Hohenberg and Kohn theorems for excited states of fermion systems, \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations, A scalable and accurate algorithm for the computation of Hartree-Fock exchange, Self-interaction correction in a simple model, 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, 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!, Complexities in modeling of heterogeneous catalytic reactions, Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics, Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Green's function formalisms, The generalized SIC-OEP formalism and the generalized SIC-Slater approximation (stationary and time-dependent cases)

Cites Work

• Unnamed Item
• Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals
• Numerical aspects of real-space approaches to strong-field electron dynamics
• Time-dependent density functional theory
• Correlation Energy of a Free Electron Gas
• New Method for Calculating Wave Functions in Crystals and Molecules
• KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY
• Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
• Sopra lo Spostamento per Pressione delle Righe Elevate delle Serie Spettrali
• Electronic Structure
• Localized Atomic and Molecular Orbitals
• A Simplification of the Hartree-Fock Method
• Self-interaction correction with an explicitly density-dependent functional