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

By Umesh V. Waghmare

Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Jakkur, India

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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 modes
  • First-principles Density Functional Theory
  • Computational Materials Science


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“Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective to the field of nano device engineering. It is co-sponsored by the Intel Foundation and the Network for Computational Nanotechnology.

Cite this work

Researchers should cite this work as follows:

  • Umesh V. Waghmare (2010), "Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I," http://nanohub.org/resources/9683.

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MSEE B012, Purdue University, West Lafayette, IN


  1. phonon molecular dynamics dispersion
  2. DFT
  3. course lecture
  4. density functional theory
  5. 1st principles
  6. computational material science
  7. materials science
  8. phonons
  9. phonon scattering
  10. Summer School