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. After an introduction to the formalism, the lecture will cover practical issues in quantum simulations of low-dimensional periodic structures, including basis sets, Brillouin zone sampling, density mixing schemes to self-consistent solutions and spin dependent calculations relevant to spintronic materials. Connections of the simulated phonon spectra to elastic properties, Raman, Brillouin and IR spectroscopies will be highlighted. The third part of the lecture will provide direction to how the results of these simulations can be used in determination of thermodynamic and thermal transport properties of nano-materials.

In a hands-on, evening session, students will use an open-source DFT-package to determine phonon spectra of some interesting nano-system, using parallelism inherent in phonon calculations through distribution of jobs among students.

Umesh Waghmare received his B. Tech. degree in Engineering Physics in 1990 from the Indian Institute of Technology, Bombay. He received his M.S. and M. Phil. degrees in Applied Physics in 1994 and his Ph. D. in 1996, all from Yale University. Umesh’s career started as a post-doctoral fellow in the Department of Physics at Harvard University from June 1996 to May 1999. From June 1999 to May 2000, he was a visiting scholar in the Department of Chemistry and Chemical Biology and from June 1999 to June 2000, was a research associate in the Department of Physics, both at Harvard University. In May 2000, he was a faculty fellow; in 2005, an Associate Professor; and in 2009 became a Professor within the Jawaharial Nehru Centre for Advance Scientific Research (JNCASR). He has received several academic and professional honors. His research interests within his group has three-fold goals: (1) understand aspects of chemical bonding and microscopic couplings that are essential to the specific properties of a material; (2) obtain information about the atomistic structure and electronic states that may be hard to access experimentally; and (3) design new materials or modify existing materials to yield desired properties, or narrow down the choices of new materials for design by experiments.

This set of lectures is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.

“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.

Researchers should cite this work as follows:

• Umesh V. Waghmare (2010), "Tutorial 3: Materials Simulation by First-Principles Density Functional Theory," https://nanohub.org/resources/9716.

  BibTex | EndNote

1. 1st principles
2. ab initio
3. computational materials science
4. course lecture
5. density functional theory (DFT)
6. materials science
7. molecular dynamics (MD)
8. NCN Group - Simulation and Computational Science
9. Summer School