-
DFT with SIESTA, Data Visualization, and a Sophomore-level CURE with the MIT Atomic-Scale Modeling Toolkit
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...
-
Mar 19 2024
DFT with SIESTA, data visualization, and a sophomore-level CURE with the MIT Computational Nanoscience Toolkit
DFT with SIESTA, data visualization, and a sophomore-level CURE with the MIT Computational Nanoscience ToolkitDate and timeTuesday, March 19, 2024; 12:00 - 1:00 PM ETPresenterDavid Strubbe,...
https://nanohub.org/events/details/2413
-
MIT Atomic-Scale Modeling Toolkit
15 Jan 2008 | | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley
Tools for Atomic-Scale Modeling
-
Simulating Electronic Properties of Materials Using Ab Initio Modeling with SIESTA on nanoHUB.org
08 Sep 2020 | | Contributor(s):: Lan Li
The simulation tool featured in this presentation is MIT Atomic-Scale Modeling Toolkit.
-
Transition to Atomic Wire Electrode Actuates Gold-thiol Spin Valve
04 Aug 2020 | | Contributor(s):: Avinash Prakash
In resemblance of the mechanically-controlled break junction, we considered the molecule 1,4-benzenedithiol (1,4-BDT) making ohmic contacts with gold in three distinct configurations of the gold electrodes. Simulations of non-equilibrium charge transport within density functional theory,...
-
JZ SPIN
https://nanohub.org/members/278310
-
A Python Script to Generate an Eigenvalue Spectrum from the EIG File (SIESTA)
06 Jan 2020 | | Contributor(s):: Kamalpreet Singh
EIG Plot - Eigenvalue spectrum Generation This script automatically plots the .EIG file generated by the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) program to see the eigenvalue spectrum to visualize the spread of eigenvalues.
-
A Python Script for Siesta Structure/Coordinate Block Generation
06 Jan 2020 | | Contributor(s):: Kamalpreet Singh
Siesta Structure/Coordinate Block Generation This script will read a .xyz file and prepare a coordinate file for Siesta. The coordinate block can be copied directly to the clipboard or saved as a text file.
-
Computer Modeling Module: Chemical Reaction Simulation using SIESTA
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
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
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...
-
SIESTA
05 Mar 2008 | | Contributor(s):: Lucas Wagner, Jeffrey C Grossman, Joe Ringgenberg, daniel richards, Alexander S McLeod, Eric Isaacs, Jeffrey B. Neaton
Use SIESTA to perform electronic structure calculations