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Density functional theory
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41	APS March Meeting 2014 Denver, Colorado http://www.aps.org/meetings/march/index.cfm Monday, March 3, 2014 8:00AM - 11:00AM Add to Reading List Source URL: flux.aps.org Language: English - Date: 2014-03-27 14:32:14 Quantum mechanics Condensed matter physics Computational chemistry Theoretical chemistry Crystal Electronic band structure Hybrid functional Local-density approximation Axel D. Becke Physics Chemistry Density functional theory
42	THE JOURNAL OF CHEMICAL PHYSICS 133, Ground and excited electronic states of azobenzene: A quantum Monte Carlo study M. Dubecký,1 R. Derian,1 L. Mitas,2 and I. Štich1,a) 1 Add to Reading List Source URL: altair.physics.ncsu.edu Language: English - Date: 2011-10-09 23:09:35 Science Mathematical optimization Quantum Monte Carlo Variational Monte Carlo Density functional theory ACES Computational chemistry Chemistry Quantum chemistry Theoretical chemistry
43	FOUNDATIONS OF DENSITY-FUNCTIONAL THEORY J. Hafner ¨ Materialphysik and Center for Computational Material Institut fur Add to Reading List Source URL: cms.mpi.univie.ac.at Language: English - Date: 2003-03-27 07:20:28 Chemistry 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
44	AICS TECHNICAL Report N0Optimization of matrix-vector multiplication for Real-Space Density Functional Theory Code on the K computer Add to Reading List Source URL: www.aics.riken.jp - Date: 2014-12-02 00:32:04
45	PHYSICAL REVIEW B 82, 115108 !2010" Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals Jindřich Kolorenč,1,2,* Shuming H Add to Reading List Source URL: altair.physics.ncsu.edu Language: English - Date: 2011-10-09 22:52:42
46	P. Kruse, M. Schowalter, D. Lamoen, A. Rosenauer, D. Gerthsen Determination of the mean inner potential in III-V semiconductors, Si and Ge by density functional theory and electron holography Ultramicroscopy 106, Add to Reading List Source URL: www.lem.kit.edu Language: English - Date: 2009-07-17 04:50:29
47	The density functional theory is an important method to calculate quantum mechanical properties of atoms, molecules, and solids. Its developement and utilization was awarded with the Nobel prize in chemistry for Walter K Add to Reading List Source URL: www.ifw-dresden.de Language: English - Date: 2014-04-11 06:28:55
48	ER-flow Application Description Template Name: TD UNI Type: workflow Application domain: Computational chemistry, quantum chemistry Add to Reading List Source URL: www.erflow.eu Language: English Time-dependent density functional theory Computing Chemistry UNICORE Disk formatting
49	Ecology, 80(4), 1999, pp. 1311–1321 q 1999 by the Ecological Society of America DENSITY DEPENDENCE, PREY DEPENDENCE, AND POPULATION DYNAMICS OF MARTENS IN ONTARIO JOHN M. FRYXELL,1,5 J. BRUCE FALLS,2 E. ANN FALLS,2 RON Add to Reading List Source URL: www.uoguelph.ca Language: English - Date: 2010-02-24 13:45:35 Population ecology Science Demography Population Functional response Optimal foraging theory Numerical response Paradox of enrichment American marten Biology Predation Ecology
50	Marcus Elstner Full Professor. Theoretical Chemistry. Born 1966; Diploma in Physics 1993 TU Berlin; Doctoral Degree 1998; Postdoc 1999 Harvard University; Habilitation in Theoretical Physics 2003 University Add to Reading List Source URL: www.chem-bio.kit.edu Language: English - Date: 2014-06-26 09:27:33 Computational chemistry Force field Density functional theory QM/MM Chemistry Physics Molecular modelling