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

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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.

Episode List

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

Sep 14th, 2010 7:30 PM

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

Sep 14th, 2010 7:30 PM

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