All Categories (1-7 of 7)

1. Density Functional Theory: Introduction and Applications

   07 Nov 2022 | | Contributor(s):: André Schleife

   In this webinar, Dr. Schleife will briefly outline the fundamentals of DFT, and demonstrate how to use Quantum Espresso in nanoHUB to compute electronic structure, electronic densities of state, total energies, and bulk modulus for example materials.

2. Total energy in Dreiding

   Q&A|Open | Responses: 1

   I have tested a simple example using Polymer Modeler.

   I found that in the lammps input generated by this module, the minimization parts are divided into 3 steps.

   The epsilon...

   https://nanohub.org/answers/question/1978

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. MSE 498 Lesson 8: DFT

   17 Mar 2015 | | Contributor(s):: Andrew Ferguson

   This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

5. [Illinois] Materials Design through Computics: Large-Scale Density-Functional Calculations for Nanomaterials in the Real-Space Scheme

   09 Oct 2014 | | Contributor(s):: Atsushi Oshiyama

   I report on our efforts to perform large-scale total-energy electronic-structure calculations in the density-functional theory (DFT) that clarify atomic and electronic structures of nanometer-scale materials and structures. Calculations have been done by our newly developed real-space scheme...

6. DFT calculations with Quantum ESPRESSO

   07 Jul 2010 | | Contributor(s):: Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley

   DFT calculations of molecules and solids

7. ABINIT

   13 May 2004 | | Contributor(s):: Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck

   Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface