[Audio] Tutorial 3: Materials Simulation by First-Principles Density Functional Theory

Umesh V. Waghmare
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This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano- structures and extended periodic materials.

Episodes

  1. 09/14/2010

    Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

    [Audio] Tutorial 3: Materials Simulation by First-Principles Density Functional Theory

  2. 09/14/2010

    Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I

    This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano-structures and extended periodic materials.Outline:Phonons, soft modesFirst-principles Density Functional TheoryComputational Materials Science

  • 2 Episodes

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This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano- structures and extended periodic materials.

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