Tags: DFT

All Categories (1-20 of 67)

  1. High Pressure DFT Data

    20 Feb 2018 | Contributor(s):: Austin Zadoks, Sam Reeve, Karthik Guda Vishnu, Alejandro Strachan

    Query and retrieve elastic constants and phase stability data from high-pressure DFT calculations

  2. Dibya Prakash Rai


  3. Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials

    23 Aug 2017 | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois

    This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure.  By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found. Users are...

  4. Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials

    23 Aug 2017 | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois

    In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors.  Users are instructed in how to use the Bilbao Crystallographic Server to select a path through the Brillouin zone for each structure.This activity is adapted from an...

  5. 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...

  6. Dedy Farhamsa


  7. Avishai Barnoy


  8. 2016 IMECE Tutorials on Phonon Transport Modeling

    04 Jan 2017 | | Contributor(s):: Alan McGaughey, Xiulin Ruan

    Advances in theoretical methodologies and computational power in the last fifteen years have enabled the prediction of phonon properties with high resolution and fidelity. Notably, the use of molecular dynamics simulations, lattice dynamics calculations, density functional theory calculations,...

  9. Fundamentals of Phonon Transport Modeling L4: Anharmonic Lattice dynamics, First Principles

    04 Jan 2017 | | Contributor(s):: Alan McGaughey, Xiulin Ruan

    Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.

  10. Machine learned approximations to Density Functional Theory Hamiltonians - Towards High-Throughput Screening of Electronic Structure and Transport in Materials

    13 Dec 2016 | | Contributor(s):: Ganesh Krishna Hegde

    We present results from our recent work on direct machine learning of DFT Hamiltonians. We show that approximating DFT Hamiltonians accurately by direct learning is feasible and compare them to existing semi-empirical approaches to the problem. The technique we have proposed requires little...

  11. OQMD: The Open Quantum Materials Database

    Collections | 03 Nov 2016 | Posted by Tanya Faltens


  12. GGA-PBE Prediction of TiC Bulk Modulus

    Collections | 31 Oct 2016 | Posted by David M Guzman


  13. Si band structure sequence

    Collections | 30 Oct 2016 | Posted by Tanya Faltens


  14. Marius Stan


  15. NEMO5 and 2D Materials: Tuning Bandstructures, Wave Functions and Electrostatic Screening

    19 Oct 2016 | | Contributor(s):: Tillmann Christoph Kubis

    In this talk, I will briefly discuss the MLWF approach and compare it to DFT and atomistic tight binding. Initial results using the MLWF approach for 2D material based devices will be discussed and compared to experiments. These results unveil systematic band structure changes as functions of...

  16. 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...


  17. 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.

  18. 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 anintroduction to computational modeling, including motivation for studyingthis topic.  The Schrödinger Equation is reviewed and its relationship toDensity Functional Theory (DFT) is explained.  The...

  19. What is the suitable tool for calculating the HOMO/LUMO of specific molecular?

    Closed | Responses: 0


  20. Multiscale Modeling of Graphene-Metal Contacts

    01 Feb 2016 | | Contributor(s):: T. Cusati, Gianluca Fiori, A. Fortunelli, Giuseppe Iannaccone

    IWCE 2015 presentation. The quality of contacts between metals and two- dimensional materials is a critical aspect for the performance of transistors based on two-dimensional materials. In this talk we focus on an approach to multiscale modeling of graphene- metal contacts, considering both...