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DFT with SIESTA, Data Visualization, and a Sophomore-level CURE with the MIT Atomic-Scale Modeling Toolkit
Online Presentations | 09 Apr 2024 | Contributor(s):: David A Strubbe
This presentation will focus on use of the density-functional theory (DFT) code SIESTA and visualization code XCrySDen, for calculations of structure, density, and wavefunctions, and visualization of these quantities as well as of Brillouin zones and Fermi surfaces. He uses the toolkit for a...
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Simulating Electronic Properties of Materials Using Ab Initio Modeling with SIESTA on nanoHUB.org
Online Presentations | 08 Oct 2020 | Contributor(s):: Lan Li
The simulation tool featured in this presentation is MIT Atomic-Scale Modeling Toolkit.
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Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA
Online Presentations | 16 Jun 2016 | Contributor(s):: Lan Li
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...
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Introduction to Computational Modeling - Input Parameters for SIESTA Simulation
Online Presentations | 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.