Tags: siesta

All Categories (1-9 of 9)

  1. How do I upload open shell molecules with multiplicity?

    Closed | Responses: 0


  2. Is there any way to specify multiplicity in an uploaded file?

    Closed | Responses: 0


  3. Can Siesta simulate open shell molecules?

    Closed | Responses: 0


  4. Jun 26 2016

    nanoHUB Materials Simulation Workshop

    U236·SUNDAY WORKSHOP: Enhancing Student Learning of Atomic Structure and Properties with nanoHUB Simulation Tools - Constructing Concepts from the Bottom...


  5. Introduction to Computational Modeling - Input Parameters for SIESTA Simulation

    16 Jun 2016 | Online Presentations | 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.


  6. Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA

    16 Jun 2016 | Online Presentations | 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...


  7. DrMohan L Verma

    I want to learn ner tools for material characterization. Specially theoretical tools related to computational nanoscience. Solid state battery and other electrochemical device based materials are...


  8. Kapil Adhikari


  9. Resources for Materials Science and Engineering

    Ab initio electronic structure simulation tools ABINIT :ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...