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Tags: 1st principles

Resources (1-14 of 14)

  1. Atomistic Material Science

    03 Nov 2011 | Courses | 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...

    http://nanohub.org/resources/11916

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

    14 Sep 2010 | Courses | 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...

    http://nanohub.org/resources/9716

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