DFT Material Properties Simulator

By Gustavo Javier1, Usama Kamran2, David M Guzman3, Alejandro Strachan3

1. University of California, Los Angeles 2. School of Electrical and Computer Engineering, Purdue University 3. School of Materials Engineering, Purdue University

Compute electronic and mechanical properties of materials from DFT calculations with 1-Click

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Version 2.0 - published on 26 Sep 2016

doi:10.4231/D3W08WH8K cite this

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Abstract

    Materials modeling provides a cost and time efficient method for studying their properties, especially in nanotechnology where length and times scales are not accessible experimentally. Our research focuses on developing a tool useful for both instructional and research purposes that calculates materials properties. The tool relies on density functional theory (DFT) calculations to compute specific properties for a wide range of materials including semiconductors, insulators, and metals. A major goal with our tool was keep the GUI very simple for novice users, such as students, while retaining an advanced option section for experienced users, such as researchers. The tool can compute electronic band structures, density of states, bulk modulus, dielectric constants and other properties of the material. Furthermore, the user can select from various pre-set materials or create one of their own by specifying the atomic structure. The end-product we have built combines the simplicity of a teaching tool with the versatility of a research tool, resulting in a powerful simulation package.

Powered by

This tool runs Quantum ESPRESSO as the Density Functional Theory engine. Quantum ESPRESSO is an open-source set of computer codes for the calculation of electronic structure of materials. QE is based on plane wave, pseudo potential ab initio code based on DFT. http://www.quantum-espresso.org

Credits

Graphical User Interface

  • Development: Usama Kamran and David Guzman
  • Design: Alejandro Strachan, Ben Haley, Usama Kamran, and David Guzman

Simulation Engine

        "Quantum ESPRESSO is an open initiative, in collaboration with many groups world-wide, coordinated by the Quantum ESPRESSO Foundation. Present members of the latter include Scuola Internazionale Superiore di Studi Avanzati, the Abdus Salam International Centre for Theoretical Physics (Trieste), the CINECA National Supercomputing Center (Bologna), the Ecole Polytechnique Fédérale de Lausanne, the University of North Texas (Dallas), the Duke University (Durham). Courses on modern electronic-structure theory with hands-on tutorials on the Quantum ESPRESSO codes are offered on a regular basis in collaboration with the Abdus Salam International Centre for Theoretical Physics in Trieste." Taken from http://www.quantum-espresso.org/project/manifesto

 

Sponsored by

Network for Computational Nanotechnology (NCN) at Purdue University

National Science Fondation, Award EEC-1227110

References

        P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, J.Phys.:Condens.Matter, 21, 395502 (2009) http://dx.doi.org/10.1088/0953-8984/21/39/395502

        A. Strachan, "NanoHUB-U From Atoms to Materials: Predictive Theory and Simulations" online course, https://nanohub.org/courses/FATM

 

Cite this work

Researchers should cite this work as follows:

  • Gustavo Javier; Usama Kamran; David M Guzman; Alejandro Strachan (2016), "DFT Material Properties Simulator," http://nanohub.org/resources/dftmatprop. (DOI: 10.4231/D3W08WH8K).

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