Orbital-dependent density functionals: Theory and applications
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Publication:3077052
DOI10.1103/RevModPhys.80.3zbMath1205.81153MaRDI QIDQ3077052
Publication date: 21 February 2011
Published in: Reviews of Modern Physics (Search for Journal in Brave)
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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
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