Orbital-dependent density functionals: theory and applications
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Publication:3077052
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Cites work
- scientific article; zbMATH DE number 49526 (Why is no real title available?)
- A Simplification of the Hartree-Fock Method
- Correlation Energy of a Free Electron Gas
- Damped gradient iteration and multigrid relaxation: tools for electronic structure calculations using orbital density-functionals
- Electronic Structure
- KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY
- Localized Atomic and Molecular Orbitals
- New Method for Calculating Wave Functions in Crystals and Molecules
- Numerical aspects of real-space approaches to strong-field electron dynamics
- Self-interaction correction with an explicitly density-dependent functional
- Sopra lo Spostamento per Pressione delle Righe Elevate delle Serie Spettrali
- Time-dependent density functional theory
- Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
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
- Self-interaction correction in a simple model
- Accurate relativistic density functional for exchange energy of atomic nuclei
- 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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