Introduction to DFT simulations in nanoHUB

By André Schleife

Materials Science & Engineering, University of Illinois at Urbana-Champaign, Urbana, IL

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Density Functional Theory is a very successful and very widespread first-principles electronic structure framework that describes the ground-state of electrons in oftentimes very good agreement with experiment. It also functions as starting point for more accurate methods such as many-body perturbation theory. In this webinar, I will briefly outline the fundamentals of this technique, and demonstrate applications to compute total energies, bulk modulus, and electronic structure/densities of states using Nanohub.


Andre Schleife

André Schleife is a Blue Waters Associate Professor in Materials Science and Engineering. He obtained his Diploma and Ph.D. at Friedrich-Schiller-University in Jena, Germany for theoretical and computational work on transparent conducting oxides. He then worked as a Postdoctoral Researcher at Lawrence Livermore National Laboratory on non-adiabatic electron-ion dynamics. He received the NSF CAREER award, the ONR YIP award, and was an ACS PRF doctoral new investigator.


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  • André Schleife (2022), "Introduction to DFT simulations in nanoHUB,"

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