Tags: DFT

Teaching Materials (1-3 of 3)

  1. 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...

  2. 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...

  3. 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...