Tags: density functional theory (DFT)

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  1. Machine Learning in Materials - Center for Advanced Energy Studies and Idaho National Laboratory

    24 Sep 2020 | | Contributor(s):: Alejandro Strachan

    his hands-on tutorial will introduce participants to modern tools to manage, organize, and visualize data as well as machine learning techniques to extract information from it. ...

  2. Transition to Atomic Wire Electrode Actuates Gold-thiol Spin Valve

    04 Aug 2020 | | Contributor(s):: Avinash Prakash, Peeyush Agarwal, Elif Ertekin

    Noting the employment of the Born-Oppenheimer approximation and the neglection of inelastic scattering events, simulations of non-equilibrium charge transport within density-functional theory detect variations in the probability of transmission which depend upon the magnetic state of the...

  3. Ken-Ming Lin

    https://nanohub.org/members/295017

  4. Priyanka Raju Angarkhe

    https://nanohub.org/members/294700

  5. Jobeth Gazmen Martecio

    https://nanohub.org/members/292742

  6. Dr Mohan L Verma

    Dr. Mohan Lal Verma is well-known physicist and material scientist, having pioneered work on computational material modelling in India.He is currently working as Professor and Head of the...

    https://nanohub.org/members/285601

  7. Rohit Goswami

    https://nanohub.org/members/282063

  8. ME 697R Lecture 5.5A: First Principles Method - Development of Empirical Interatomic Potentials using DFT I

    18 Feb 2020 | | Contributor(s):: Xiulin Ruan

  9. Engineering the Quantum Optical Frequency Comb: From Spectral to Spatial?

    28 Jan 2020 | | Contributor(s):: Olivier Pfister

  10. Aleksander Joachim Tomanek

    https://nanohub.org/members/274940

  11. 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.

  12. A Python Script For Energy Diagram Generation (CP2K NEB)

    16 Dec 2019 | | Contributor(s):: Kamalpreet Singh, Oleksandr Voznyy

    This python script utilizes the .ener file generated by an NEB calculation performed in CP2K (quantum chemistry and solid-state physics software package) to generate the corresponding energy diagram alongside the appropriate raw data.

  13. BCC or FCC lengths are not equal

    Closed | Responses: 2

    Hello,

    While generating FCC or BCC SQS structure the lattice parameter are not exactly equal why is that? For Cubic systems, it should be equal?
    I went through your code...

    https://nanohub.org/answers/question/2216

  14. Yang Hu

    https://nanohub.org/members/260238

  15. Binding and electronic structure of Si with density functional theory

    12 Jul 2019 | | Contributor(s):: David M Guzman, Alejandro Strachan

    In this tutorial you will use density functional theory to explore:Binding energy of crystalline siliconElectronic structure, development of its band structureExplore the development of the bandgap

  16. Suprit Chaudhari

    I am a final year undergraduate student of Engineering Physics at the Indian Institute of Technology (IIT), Guwahati. I am interested in Nanotechnology and machine learning.

    https://nanohub.org/members/224852

  17. Thomas A Manz

    Tom Manz is a Chemical & Materials Engineering faculty at New Mexico State University. His research group develops new computational chemistry methods and physical interaction models. He is the...

    https://nanohub.org/members/222347

  18. 3 min. Research Talk: Computational Catalysis - Creating a User-Friendly Tool for Research and Education

    31 Jan 2019 | | Contributor(s):: Kevin Greenman

    Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...

  19. Ranit Roy

    https://nanohub.org/members/217984

  20. Learning Module: Band Structure for Pure and Doped Silicon

    10 Dec 2018 | | Contributor(s):: Peilin Liao

    In this lab, students will learn to perform online density functional theory (DFT) simulations to compute band structures and density of states (DOS) for pure and doped Si using the DFT Material Properties Simulator available on nanoHUB. The students will work with crystalline pure and doped...