'Correlation energy' diaporamas de présentation

Ch121a Atomic Level Simulations of Materials and Molecules

Ch121a Atomic Level Simulations of Materials and Molecules. Room BI 115 Lecture: Monday, Wednesday Friday 2-3pm Lab Session:. Lecture 2, April 2 , 2014 QM-2: DFT. William A. Goddard III, wag@wag.caltech.edu

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Ch121a Atomic Level Simulations of Materials and Molecules

Ch121a Atomic Level Simulations of Materials and Molecules. Room BI 115 Lecture: Monday, Wednesday Friday 2-3pm Lab Session:. Lecture 2, April 2 , 2014 QM-2: DFT. William A. Goddard III, wag@wag.caltech.edu

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General classification of theoretical chemistry approaches:

Post Hartree-Fock Methods in Quantum Chemistry Sourav Pal National Chemical Laboratory Pune- 411 008. Classical Mechanics (CM). Quantum Mechanics (QM). Molecular Mechanics (MM). Ab initio methods. Semi-empirical methods. Density functional theory (DFT).

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Accurate energy functionals for evaluating electron correlation energies

Accurate energy functionals for evaluating electron correlation energies. ??? ?????????????? ?? ?. Outline ( ?? ). History and context. Theory. Example 1. H omogeneous E lectron G as . Example 2. Metal slabs. Conclusions and perspectives. +. Earlier achievements.

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Beyond the mean field with a multiparticle-multihole wave function and the Gogny force

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Study of Ozone in Tribhuvan University, Kathmandu, Nepal

Study of Ozone in Tribhuvan University, Kathmandu, Nepal. Prof. S. Gurung Central Department of Physics, Tribhuvan University, Kathmandu, Nepal. Country of the Mt Everest. View of the Mt Everest. Central Department of Physics, Kathmandu. Dr. Ken Lamb Calibrating Brewer.

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Electron Correlation

repulsion. attraction. attraction. Electron Correlation. Hartree-Fock results do not agree with experiment. Heirarchy of methods to treat electron-electron interactions electron correlation ie what approximation do we use for H ?. -. -. +.

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Beyond the mean field with a multiparticle-multihole wave function and the Gogny force

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a. Semi-empirical methods b. Density functional theory c. Molecular Orbital Applications

Additional Quantum-based Methods. a. Semi-empirical methods b. Density functional theory c. Molecular Orbital Applications. Semi-empirical methods. Extended Huckel MO Method (Wolfsberg, Helmholz, Hoffman) Independent electron approximation Schrodinger equation for electron i.

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Electron Correlation Methods

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Electron Correlation Methods

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Some Problems (Precautions) of ab initio Quantum Chemistry

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Electron Correlation Methods

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Electron Correlation Methods

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Chemistry 6440 / 7440

Chemistry 6440 / 7440. Electron Correlation Effects. Resources. Cramer, Chapter 7 Jensen, Chapter 4 Foresman and Frisch, Exploring Chemistry with Electronic Structure Methods, Chapter 6. Electron Correlation Energy.

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Study of the Tensor Correlation in Oxygen Isotopes using Mean-Field-Type and Shell Model Methods

Study of the Tensor Correlation in Oxygen Isotopes using Mean-Field-Type and Shell Model Methods. Satoru Sugimoto Kyoto University 1. Introduction 2. Charge- and parity-projected Hartree-Fock method (a mean field type model) and its application to sub-closed shell oxygen isotopes

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Electron poor materials research group

Electron poor materials research group. Exchanges in VASP 4.6. GGA=CA (Ceperly Alder). Phys. Rev B. 23, 5048 (1981). GGA=91 (Perdew-Wang GGA). Phys. Rev. B., 46, 11 (1992). Exchange energy. GGA=91 (Perdew-Wang GGA) continued. Phys. Rev. B., 46, 11 (1992). Exchange energy.

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