Electronic Structure of Perovskites: Lessons from Hybrid Functionals

Source URL: www.cond-mat.de

• Density functional theory
• Computational chemistry
• Quantum chemistry
• Theoretical chemistry
• Atomic physics
• Hybrid functional
• Local-density approximation
• Crystal
• HartreeFock method
• Electronic band structure
• Electronic correlation
• Jellium

Density Functional Perturbation Theory and Electron-Phonon Coupling Rolf Heid INSTITUT FÜR FESTKÖRPERPHYSIK (IFP)

Source URL: www.cond-mat.de

• Quantum chemistry
• Charge carriers
• Approximations
• BornOppenheimer approximation
• J. Robert Oppenheimer
• Max Born
• Electron
• Density functional theory

CHEM 548 Molecular Electronic Structure Spring 2015 Room: Period: Noyes Laboratory 164

Source URL: www.scs.illinois.edu

• Quantum chemistry
• Theoretical chemistry
• Computational chemistry
• HartreeFock method
• Crystal
• Molecular orbital theory
• Gaussian
• Density functional theory
• Many-body problem
• Size consistency and size extensivity
• Ab initio quantum chemistry methods
• MOLCAS

1 Correlated Electrons: Why we need Models to Understand Real Materials? Alexander Lichtenstein I. Institut fur

Source URL: www.cond-mat.de

• Condensed matter physics
• Materials science
• Quantum mechanics
• Quantum chemistry
• Atomic physics
• Dynamical mean-field theory
• Density functional theory
• Strongly correlated material
• Crystal
• Correlation function
• Atomic orbital
• Duality

J. Phys. Chem. A 2008, 112, 12510–12517 Microsolvation of Protonated Methane: Structures and Energetics of CH5+(H2)n Alexander Witt,* Sergei D. Ivanov, Harald Forbert, and Dominik Marx

Source URL: ftp.theochem.ruhr-uni-bochum.de

• Post-HartreeFock methods
• Theoretical chemistry
• Computational chemistry
• Density functional theory
• Coupled cluster
• CH5
• MllerPlesset perturbation theory
• MPEG-1 Audio Layer II

Fundamental and optical gaps from density functional theory Leeor Kronik Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel

Source URL: www.cyi.ac.cy

M artin Head-Gordon Modern Electronic Structure Methods: 1. Density functional theory MARTIN HEAD-GORDON, Department of Chemistry, University of California, and

Source URL: simons.hec.utah.edu

PHYSICAL REVIEW B 89, Angular momentum dependent orbital-free density functional theory: Formulation and implementation Youqi Ke, Florian Libisch, Junchao Xia, and Emily A. Carter,* Department of Mechanica

Source URL: www.sfb-vicom.at

PhD Thesis Optimization of Densities in Hartree-Fock and Density-functional Theory Atomic Orbital Based Response Theory and

Source URL: www.daltonprogram.org

First Principles Ab Initio Multiple Spawning Dynamics of Electronically Excited trans-1,3-Butadiene with Wavefunction and Density Functional Theory

Source URL: www.ccp6.ac.uk