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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

Published on

Abstract

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

Credits

Sponsored by

“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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Time

Location

MSEE B012, Purdue University, West Lafayette, IN

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