'Density functional' diaporamas de présentation

Prof. Tom Ziegler - Department of Chemistry University of Calgary-Calgary,Alberta,Canada T2N 1N4

Thursday Februar 22, 2007 19.00 - 21.00 pm. Prof. Tom Ziegler - Department of Chemistry University of Calgary-Calgary,Alberta,Canada T2N 1N4. Density Functional Theory. Approaching Chemistry from First Principle. Early Atomic Theory. QUANTUM

975 views • 76 slides

G. Kotliar Physics Department and Center for Materials Theory Rutgers

Towards an Electronic Structure Method for Correlated Electron Systems based on Dynamical Mean Field Theory. G. Kotliar Physics Department and Center for Materials Theory Rutgers. Second International Workshop 2004 Ordering Phenomena in Transition Metal Oxides

596 views • 59 slides

G. Kotliar Physics Department and Center for Materials Theory Rutgers

Towards an Electronic Structure Method for Correlated Electron Systems based on Dynamical Mean Field Theory. G. Kotliar Physics Department and Center for Materials Theory Rutgers. Second International Workshop 2004 Ordering Phenomena in Transition Metal Oxides

738 views • 59 slides

Lecture 17. Density Functional Theory (DFT)

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Mark Asta Department of Materials Science and Engineering University of California, Berkeley

Integrated Computational Materials Engineering Education Lecture on Density Functional Theory An Introduction. Mark Asta Department of Materials Science and Engineering University of California, Berkeley Berkeley, CA 94720. Acknowledgements.

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Mark Asta Department of Materials Science and Engineering University of California, Berkeley

Integrated Computational Materials Engineering Education Lecture on Density Functional Theory An Introduction. Mark Asta Department of Materials Science and Engineering University of California, Berkeley Berkeley, CA 94720. Acknowledgements.

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ISTANBUL-06

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Extended energy density functionals and ground-state correlations in nuclei

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ISTANBUL-06

ISTANBUL-06. Covariant Density Functionals with Spectroscopic Properties and Quantum Phase Transitions in Finite Nuclei. Vietri sul Mare, May 24, 2010. Peter Ring. Technical University Munich. Publications: Niksic , Vretenar, Lalazissis, P.R., PRL 99 , 092502 (2007)

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More basics of DFT

More basics of DFT. Kieron Burke and friends UC Irvine Physics and Chemistry. References for ground-state DFT. ABC of DFT , by KB and Rudy Magyar, http://dft.uci.edu A Primer in Density Functional Theory , edited by C. Fiolhais et al. (Springer- Verlag , NY, 2003)

312 views • 31 slides

Time-Dependent Density Functional Theory (TDDFT)

Time-Dependent Density Functional Theory (TDDFT). Takashi NAKATSUKASA Theoretical Nuclear Physics Laboratory RIKEN Nishina Center. Density-Functional Theory (DFT) Time-dependent DFT (TDDFT) Applications. 2008.8.30 CNS-EFES Summer School @ RIKEN Nishina Hall.

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Time-Dependent Density Functional Theory (TDDFT)

Time-Dependent Density Functional Theory (TDDFT). Takashi NAKATSUKASA Theoretical Nuclear Physics Laboratory RIKEN Nishina Center. Density-Functional Theory (DFT) Time-dependent DFT (TDDFT) Applications. 2008.8.29 CNS-EFES Summer School @ RIKEN Nishina Hall.

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New-generation functionals

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OVERVIEW

OVERVIEW. Rampi Ramprasad, Steve Boggs, Greg Sotzing (U. Connecticut) Curt Breneman (RPI) Mike Chung (Pennsylvania State U.) Sanat Kumar (Columbia U.) Bob Weiss (U. Akron). ENERGY STORAGE TECHNOLOGIES. Capacitors are the only option for rapid discharge (e.g., pulsed power) applications.

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BES Greenbook Presentation

BES Greenbook Presentation. Theresa L. Windus Pacific Northwest National Laboratory. The Punch Line. Bigger. Better. More Realistic. Materials Sciences. Engineering Sciences. catalysis ceramics condensed matter physics corrosion electronic properties of materials

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Mean-field calculation based on proton-neutron mixed energy density functionals

Mean-field calculation based on proton-neutron mixed energy density functionals. PRC 88(2013) 061301(R). Koichi Sato (RIKEN Nishina Center). Collaborators: Jacek Dobaczewski (Univ. of Warsaw /Univ. of Jyvaskyla ) Takashi Nakatsukasa ( RIKEN Nishina Center)

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Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial

Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial. Hohemberg-Kohn and Kohn-Sham theorems Self-consistency cycle Extensions of DFT. BO approximation. - Basic equations for interacting electrons and nuclei Ions (R I ) + electrons (r i ).

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404 views • 15 slides

366 views • 15 slides

Inter-Nucleon NN, NNN Interactions AV18, EFT, V low-k

Universal Nuclear Energy Density Functional. Inter-Nucleon NN, NNN Interactions AV18, EFT, V low-k. Theory of Light Nuclei Verification: NCSM=GFMC=CC Validation: Nuclei with A ? 6. Density functional Theory Improved functionals Remove computationally-imposed constraints

228 views • 1 slides