More tags
A calculation that relies on basic and established laws of nature without additional assumptions or special models. Also see 1st principles.
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.