Kohn–Sham equations

Results: 11



#Item
1Local-density approximation / Hybrid functional / Jellium / Kohn–Sham equations / Density functional theory / Physics / Chemistry

DFT in depth the exchange-correlation term Robin HIRSCHL ¨ Materialphysik Institut fur and Center for Computational Material Science

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Source URL: cms.mpi.univie.ac.at

Language: English - Date: 2003-03-18 08:13:34
2Chemistry / Atomic physics / Kohn–Sham equations / Calculus of variations / Local-density approximation / Wave function / Thomas–Fermi model / Computational chemistry / Theoretical chemistry / Physics / Density functional theory / Quantum mechanics

FOUNDATIONS OF DENSITY-FUNCTIONAL THEORY J. Hafner ¨ Materialphysik and Center for Computational Material Institut fur

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Source URL: cms.mpi.univie.ac.at

Language: English - Date: 2003-03-27 07:20:28
3Time-dependent density functional theory / Runge–Gross theorem / Analytic function / Kohn–Sham equations / Anthony E. Siegman / Chemistry / Density functional theory / Physics

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Source URL: yangtze.hku.hk

Language: English - Date: 2011-08-31 09:11:14
4Theoretical chemistry / Quantum chemistry / Computational chemistry / Computational physics / Kohn–Sham equations / Schrödinger equation / Electron / Eigenvalues and eigenvectors / Time-dependent density functional theory / Physics / Chemistry / Density functional theory

32ème forum ORAP F R O M R E S E AR C H T O I N D U S T R Y 10 octobre 2013 – Maison de la Simulation, Saclay, France ELECTRONIC STRUCTURE CALCULATIONS

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Source URL: www.irisa.fr

Language: English - Date: 2013-10-14 08:00:36
5Quantum chemistry / Theoretical chemistry / Charge carriers / Quantum mechanics / Electron / Kohn–Sham equations / Runge–Gross theorem / Time-dependent density functional theory / Octopus / Physics / Chemistry / Density functional theory

Chapter 2 Quantum Transport Simulations Based on Time Dependent Density Functional Theory Thomas A. Niehaus and GuanHua Chen

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Source URL: yangtze.hku.hk

Language: English - Date: 2012-10-15 23:42:18
6Quantum chemistry / Theoretical chemistry / Charge carriers / Quantum mechanics / Electron / Kohn–Sham equations / Runge–Gross theorem / Time-dependent density functional theory / Octopus / Physics / Chemistry / Density functional theory

Chapter 2 Quantum Transport Simulations Based on Time Dependent Density Functional Theory Thomas A. Niehaus and GuanHua Chen

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Source URL: yangtze.hku.hk

Language: English - Date: 2012-10-15 23:42:18
7Time-dependent density functional theory / Runge–Gross theorem / Analytic function / Kohn–Sham equations / Anthony E. Siegman / Chemistry / Density functional theory / Physics

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Source URL: yangtze.hku.hk

Language: English - Date: 2011-08-31 09:11:14
8Continuum mechanics / Finite element method / Physics / Structural analysis / Density functional theory / Numerical analysis / Extended finite element method / Partial differential equations / Mathematical analysis / Mathematics

A New Real-Space Finite Element Method to Solve the Kohn-Sham Equations of Density Functional Theory 1 N. Sukumar Department of Civil and Environmental Engineering University of California, Davis, CA 95616

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Source URL: www.cims.nyu.edu

Language: English - Date: 2007-11-03 13:52:22
9Density functional theory / Computational chemistry / Theoretical chemistry / Atomic physics / Kohn–Sham equations / Local-density approximation / Time-dependent density functional theory / Atomic orbital / Electronic density / Chemistry / Physics / Quantum chemistry

1 http://chem.ps.uci.edu/˜kieron/dft/book/

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Source URL: dft.uci.edu

Language: English - Date: 2010-02-03 20:41:12
10Quantum mechanics / Time-dependent density functional theory / Hybrid functional / Local-density approximation / Kohn–Sham equations / Schrödinger equation / Atomic orbital / Wave function / Jellium / Physics / Chemistry / Density functional theory

Excited states from time-dependent density functional theory Peter Elliott Department of Physics and Astronomy, University of California, Irvine, CA 92697, USA

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Source URL: www.chem.uci.edu

Language: English - Date: 2007-04-07 21:13:01
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