'Density functional theory dft' presentation slideshows

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

913 views • 77 slides

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).

724 views • 71 slides

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).

821 views • 71 slides

ISTANBUL-06

427 views • 42 slides

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

420 views • 35 slides

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

338 views • 33 slides

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

336 views • 33 slides

Quantum Calculations

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265 views • 26 slides

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.

292 views • 13 slides

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)

283 views • 11 slides

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.

175 views • 2 slides

Strategic Design of Switchable Polarity Materials (SPM )

137 views • 1 slides