Density functional theory

Results: 328



#Item
301Computational chemistry / Quantum chemistry / Ab initio quantum chemistry methods / Density functional theory / MOLCAS / Hartree–Fock method / ACES / Gaussian / Crystal / Chemistry / Science / Theoretical chemistry

Ab initio quantum chemistry: Methodology and applications Richard A. Friesner*

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Source URL: www.ncbi.nlm.nih.gov

Language: English
302Moons of Jupiter / Stellar astronomy / Jupiter / Gas giant / Planet / Io / Star / Density functional theory / Helium / Astronomy / Planetary science / Planemos

Manuscript submitted to Astrophys. J. Lett[removed]A Massive Core in Jupiter Predicted From First-Principles Simulations

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Source URL: militzer.berkeley.edu

Language: English - Date: 2008-07-26 23:12:04
303Algebra / Mathematics / Operator theory / Functional analysis / Linear algebra / Density matrix / Schmidt decomposition / Quantum state / Partial trace / Physics / Quantum mechanics / Quantum information science

Chapter 5 Density matrix formalism In chap 2 we formulated quantum mechanics for isolated systems. In practice

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Source URL: ipg.epfl.ch

Language: English - Date: 2009-10-20 10:16:03
304Theoretical chemistry / Douglas Hartree / Computational chemistry / Quantum chemistry / Charlotte Froese Fischer / Bertha Swirles / John C. Slater / Density functional theory / Ralph H. Fowler / Chemistry / Science / Fellows of the Royal Society

MOLECULAR PHYSICS, 2000, VOL. 98, NO. 16, 1043 ± 1050 Reminiscences at the end of the Century

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Source URL: www.vuse.vanderbilt.edu

Language: English - Date: 2000-09-24 12:44:22
305Electronic band structure / Calculus of variations / Wave function / Local-density approximation / Kohn–Sham equations / Crystal / Runge–Gross theorem / Functional derivative / Lagrangian / Physics / Density functional theory / Quantum mechanics

1318 Brazilian Journal of Physics, vol. 36, no. 4A, December, 2006

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Source URL: www.sbfisica.org.br

Language: English - Date: 2006-12-05 08:58:18
306Theoretical chemistry / Molecular physics / Quantum mechanics / Computational chemistry / Density functional theory / Electron configuration / Electron / Schrödinger equation / Ab initio quantum chemistry methods / Chemistry / Physics / Quantum chemistry

E LECTRONIC STRUCTURE STUDIES AND METHOD DEVELOPMENT FOR COMPLEX MATERIALS

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Source URL: www.diva-portal.org

Language: English - Date: 2013-02-19 04:47:34
307Functional analysis / Operator theory / Quantum mechanics / Ring theory / C*-algebra / Density matrix / Operator algebra / Group algebra / Representation theory / Abstract algebra / Mathematical analysis / Physics

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Source URL: www.ams.org

Language: English - Date: 2010-01-14 13:37:24
308Electron / Free electron model / Fermi surface / Density functional theory / Atomic orbital / Chemical bond / Paramagnetism / Tight binding / Bohr model / Physics / Condensed matter physics / Electronic band structure

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Source URL: nanoelectronics.unibas.ch

Language: English - Date: 2009-06-08 06:09:25
309Functional analysis / Non-standard analysis / Ultraproduct / Universal algebra / Natural density / Basis / Banach space / Mathematics / Number theory / Linear algebra

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Source URL: jinr.people.cofc.edu

Language: English - Date: 2008-08-11 19:44:26
310Chemical bonding / Atomic physics / Theoretical chemistry / Electron / Density functional theory / Crystal / Chemical bond / Electron density / Atoms in molecules / Chemistry / Physics / Quantum chemistry

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Source URL: www.thch.unipg.it

Language: English - Date: 2008-09-03 05:02:18
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