Tags: density functional theory (DFT)

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  1. 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...


  2. Rohit Goswami


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

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

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

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

  5. Aleksander Joachim Tomanek


  6. 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.

  7. 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.

  8. 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...


  9. Yang Hu


  10. 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

  11. 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.


  12. 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...


  13. 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...

  14. Ranit Roy


  15. 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...

  16. DFT-LDA Helium

    06 Dec 2018 | | Contributor(s):: Dongsheng Wen, Alejandro Strachan

    Calculate ground state energy of Helium atom with DFT.

  17. Electronic Structure and Transport Properties of Graphene on Hexagonal Boron Nitride

    06 Dec 2018 | | Contributor(s):: Shukai Yao, Luis Regalado Bermejo, Alejandro Strachan

      Graphene is a zero-bandgap conductor with high carrier mobility. It is desired to search for an opening of band structure of graphene such that this kind of material can be applied in electronic devices. Depositing hexagonal Boron Nitride (h-BN) opens a bandgap in the band structure of...

  18. DFT Study of Anisotropic Elastic Property of LiCoO2 During Lithium Intercalation and Deintercalation Process

    06 Dec 2018 | | Contributor(s):: Lingbin Meng, Alejandro Strachan

    Lithium cobalt oxide (LiCoO2) is a popular cathode material of lithium-ion batteries due to its excellent electrochemical properties. In this study, the anisotropic elastic property of LiCoO2 has been studied by comparing the ratio of C11 and C33 between LiCoO2 and CoO2. As a result, the...

  19. Peter Koval


  20. Ruqian Wu