Tags: Quantum ESPRESSO

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Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

Quantum ESPRESSO website

Presentation Materials (1-2 of 2)

  1. Introduction to DFT simulations in nanoHUB

    Presentation Materials | 06 Oct 2022 | Contributor(s):: André Schleife

    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.

  2. Computational Catalysis with Density Functional Theory

    Presentation Materials | 08 Aug 2018 | Contributor(s):: Kevin Greenman, Peilin Liao

    Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...