Tutorial 1: Atomistic Material Science - ab initio simulations of materials

By Alejandro Strachan

Materials Engineering, Purdue University, West Lafayette, IN

Published on


This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and Density Functional Theory (DFT) and numerical approximations used in computer simulations. It also exemplifies the use of density functional theory to materials problems.

Links to additional learning resources and online simulation tools in nanoHUB.org are also provided.

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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:

  • Alejandro Strachan (2011), "Tutorial 1: Atomistic Material Science - ab initio simulations of materials," http://nanohub.org/resources/11917.

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Burton Morgan 121, Purdue University, West Lafayette, IN


  1. 1st principles
  2. materials science
  3. MD simulations
  4. molecular dynamics
  5. Simulation
  6. simulation and modeling
  7. DFT
  8. ab initio
  9. ab-initio DFT computations
  10. density functional theory
  11. many-body
  12. Summer School