Courses (1-3 of 3)

1. CHEM 870: Computational Methods in Chemistry - Electronic Structure

   20 Dec 2021 | | Contributor(s):: Nicole Adelstein

   Computational Methods in Chemistry is a course that introduces the theory and practice (skills) necessary to perform electronic structure calculations.

2. 2016 IMECE Tutorials on Phonon Transport Modeling

   04 Jan 2017 | | Contributor(s):: Alan McGaughey, Xiulin Ruan

   Advances in theoretical methodologies and computational power in the last fifteen years have enabled the prediction of phonon properties with high resolution and fidelity. Notably, the use of molecular dynamics simulations, lattice dynamics calculations, density functional theory calculations,...

3. Tutorial 3: Materials Simulation by First-Principles Density Functional Theory

   14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare

   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.