Development of QMCPACK for exascale scientific computing

Anouar Benali, David M. Ceperley, Eduardo D‘Azevedo, Mark Dewing, Paul R.C. Kent, Jeongnim Kim, Jaron T. Krogel, Ying Wai Li, Ye Luo, Tyler McDaniel, Miguel A. Morales, Amrita Mathuriya, Luke Shulenburger, Norm M. Tubman

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

QMCPACK is an open source code for performing electronic structure calculations using quantum Monte Carlo (QMC) techniques [1-3]. Why are electronic structure computations important? The electronic structure describes the behavior of the electrons in a material, and consequently, underlies many scientific disciplines such as condensed matter physics, materials science, biophysics, chemistry, and astrophysics. In electronic structure calculations, one solves the equations of quantum mechanics to determine the electronic structure for a set of atoms. In principle, all the properties of the system, whether gas, solid, or molecular, can be determined from this solution. The underlying physics and chemistry can therefore be elucidated and routes to improving desired properties be identified.

Original languageEnglish (US)
Title of host publicationExascale Scientific Applications
Subtitle of host publicationScalability and Performance Portability
EditorsTjerk P Straatsma, Katerina B Antypas, Timothy J Williams
PublisherCRC Press
Pages461-480
Number of pages20
ISBN (Electronic)9781351999243
ISBN (Print)9781138197541
DOIs
StatePublished - Jan 1 2017

ASJC Scopus subject areas

  • Computer Science(all)
  • Mathematics(all)
  • Physics and Astronomy(all)

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  • Cite this

    Benali, A., Ceperley, D. M., D‘Azevedo, E., Dewing, M., Kent, P. R. C., Kim, J., Krogel, J. T., Wai Li, Y., Luo, Y., McDaniel, T., Morales, M. A., Mathuriya, A., Shulenburger, L., & Tubman, N. M. (2017). Development of QMCPACK for exascale scientific computing. In T. P. Straatsma, K. B. Antypas, & T. J. Williams (Eds.), Exascale Scientific Applications: Scalability and Performance Portability (pp. 461-480). CRC Press. https://doi.org/10.1201/b21930-21