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Forces That Govern Life: On the Way to Understanding Intermolecular Interactions
20 Jul 2017 | | Contributor(s):: Lyudmila V. Slipchenko
This talk will overview our recent work on the Effective Fragment Potential (EFP) method. EFP is a model potential designed for describing non-covalent interactions. The absence of fitted parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and...
Introduction to Computational Modeling - Input Parameters for SIESTA Simulation
16 Jun 2016 | | Contributor(s):: Lan Li
This instructional video is part 2 in a two part series. It explains how to set up input parameters for the SIESTA simulation tool.
Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA
This instructional video is part 1 in a two part series. It provides anintroduction to computational modeling, including motivation for studyingthis topic. The Schrödinger Equation is reviewed and its relationship toDensity Functional Theory (DFT) is explained. The...