Atomistic Material Science
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Abstract
This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.
Bio
Alejandro Strachan is an Assistant Professor of Materials Engineering at Purdue University. He got his doctoral degree in Physics from the University of Buenos Aires, Argentina. Before joining Purdue, Prof. Strachan was a staff member at Los Alamos National Laboratory and worked at the California Institute of Technology. Prof. Strachan’s research focuses on developing and validating computational methodologies aimed at predicting the behavior of materials from first principles and their application in technologically relevant areas where a molecular-level understanding is lacking and can help solve outstanding problems. Areas of interest include: active and energetic materials, mechanical properties of nanoscale or nano-structured materials, and computational materials design. 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.
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Location
Burton Morgan 121, Purdue University, West Lafayette, IN
Tags
| Lecture Number/Topic | Online Lecture | Video | Lecture Notes | Supplemental Material | Suggested Exercises |
|---|---|---|---|---|---|
| Tutorial 1: Atomistic Material Science - ab initio simulations of materials | View Flash | View | Notes (pdf) | ||
| 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... |
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| Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials | View Flash | View | Notes (pdf) | ||
| This lecture introduces the concept of molecular dynamics
(MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results. |
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