This instructional video is part 1 in a two part series. It provides an introduction to computational modeling, including motivation for studying this topic. The Schrödinger Equation is reviewed and its relationship to Density Functional Theory (DFT) is explained. The Kohn-Sham Method for creating density functionals is presented, and the SIESTA simulation code is introduced. Part 2 will explain how to set up input parameters for SIESTA.

Researchers should cite this work as follows:

• Lan Li (2016), "Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA," https://nanohub.org/resources/24474.

  BibTex | EndNote

1. atomistic modeling and simulation
2. computational materials science
3. Computational Modeling
4. density functional theory (DFT)
5. Kohn-Sham Method
6. materials science
7. modeling
8. Schrodinger’s equation
9. SIESTA