Chapter 22: Preparing an Excited-State Materials Application for Exascale

Derek Vigil-Fowler, Jack Deslippe, Felipe da Jornada, Taylor Barnes, Thorsten Kurth, Steven Louie

Research output: Chapter in Book/Report/Conference proceedingChapter


Many important properties of materials can be ascertained through a description of their electronic-structure -- a description of the quantum orbitals available to electrons in the system (in analogy with the 1S, 2S, 2P, etc. orbitals in atoms) and transition probabilities among the orbitals in the presence of an external perturbation (e.g., shining light on the material).
Original languageAmerican English
Title of host publicationExascale Scientific Applications: Scalability and Performance Portability
Subtitle of host publicationChapman & Hall/CRC Computational Science Series
EditorsT. P. Straatsma, K. B. Antypas, T. J. Williams
StatePublished - 2017

NREL Publication Number

  • NREL/CH-2C00-72392


  • electronic structure
  • quantum orbitals
  • transition


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