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.
Simulating Electronic Properties of Materials Using Ab Initio Modeling Tools
Online Presentations | 08 Sep 2020 | Contributor(s): Susan P Gentry, Nancy Ruzycki, Lan Li
Computer Modeling Module: Chemical Reaction Simulation using SIESTA
Teaching Materials | 23 Aug 2017 | Contributor(s): Lan Li
This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders and the assignment are included. Learning outcomes: Get familiar with SIESTA tool and activation...
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.
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 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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