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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

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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.

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Researchers should cite this work as follows:

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

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MSEE B012, Purdue University, West Lafayette, IN

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