'Density functional theory dft' diaporamas de présentation

Chapter 6. Calculation of physical and chemical properties of nanomaterials. (2 hours).

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Car-Parrinello Molecular Dynamics Simulations (CPMD): Basics

Car-Parrinello Molecular Dynamics Simulations (CPMD): Basics. Ursula Rothlisberger EPFL Lausanne, Switzerland. Literature Car-Parrinello:. R. Car and M. Parrinello A unified approach for molecular dynamics and density functional Phys.Rev.Lett. 55, 2471 (1985).

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Car-Parrinello Molecular Dynamics Simulations (CPMD): Basics

Car-Parrinello Molecular Dynamics Simulations (CPMD): Basics. Ursula Rothlisberger EPFL Lausanne, Switzerland. Literature Car-Parrinello:. R. Car and M. Parrinello A unified approach for molecular dynamics and density functional Phys.Rev.Lett. 55, 2471 (1985).

820 views • 71 slides

ISTANBUL-06

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Local Density Functional Theory for Superfluid Fermionic Systems

Local Density Functional Theory for Superfluid Fermionic Systems The Unitary Fermi Gas. Unitary Fermi gas in a harmonic trap. Chang and Bertsch, physics/0703190. Outline: What is a unitary Fermi gas Very brief/skewed summary of DFT

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Chapter 6. Calculation of physical and chemical properties of nanomaterials. (2 hours).

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Chapter 6. Calculation of physical and chemical properties of nanomaterials. (2 hours).

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Quantum Calculations

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Selectivity of the Calcium and Chloride Channels Crowded Charge Mechanism

Selectivity of the Calcium and Chloride Channels Crowded Charge Mechanism. Bob Eisenberg Rush Medical Center, Chicago Wolfgang Nonner Dirk Gillespie University of Miami School of Medicine. Ion Channels.

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Quantum Theory of Solids

Quantum Theory of Solids. Mervyn Roy (S6 ) www2.le.ac.uk/departments/physics/people/mervynroy. Course Outline. Introduction and background The many-electron wavefunction - Introduction to quantum chemistry ( Hartree , HF, and CI methods) Introduction to density functional theory (DFT)

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dissociation energy: theory vs. experiment

3 types of basis sets: - PW +psp: - Gaussian/AE: - Gaussian/sc-ECP:. Quantum many-body calculations in real materials Shiwei Zhang, William and Mary, DMR 0535529.

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Strategic Design of Switchable Polarity Materials (SPM )

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