Tags: density functional theory (DFT)

All Categories (1-20 of 163)

  1. Machine Learning Defect Behavior in Semiconductors

    10 Nov 2020 | Contributor(s):: Arun Kumar Mannodi Kanakkithodi

    Develop machine learning models to predict defect formation energies in chalcogenides

  2. 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. ...

  3. 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...

  4. Ken-Ming Lin


  5. Priyanka Raju Angarkhe


  6. Jobeth Gazmen Martecio


  7. 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...


  8. Mostafa Ebied


  9. Rohit Goswami


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

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

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

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

  12. Aleksander Joachim Tomanek


  13. 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.

  14. 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.

  15. BCC or FCC lengths are not equal

    Closed | Responses: 2


    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...


  16. Yang Hu


  17. 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

  18. 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.


  19. 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...


  20. 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...