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   Sheng Ying Yue

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

   14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare

   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...

3. How does one calculate the individual phonon dispersion curves from molecular dynamics simulation?

   Closed | Responses: 2

   How does one calculate the phonon dispersion relations from the output of a molecular dynamics simuation?

   I have successfully calculated the complete phonon density of states using a...

   https://nanohub.org/answers/question/233