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A calculation that starts at the level of established laws of physics and does not make assumptions such as empirical model and fitting parameters. See also ab initio
Atomistic Material Science
Courses | 03 Nov 2011 | Contributor(s):: Alejandro Strachan
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.
Tutorial 3: Materials Simulation by First-Principles Density Functional Theory
Courses | 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.