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 language | English (US) |
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Title of host publication | Exascale Scientific Applications |
Subtitle of host publication | Scalability and Performance Portability |
Editors | Tjerk P Straatsma, Katerina B Antypas, Timothy J Williams |
Publisher | CRC Press |
Pages | 461-480 |
Number of pages | 20 |
ISBN (Electronic) | 9781351999243 |
ISBN (Print) | 9781138197541 |
DOIs | |
State | Published - Jan 1 2017 |
ASJC Scopus subject areas
- General Computer Science
- General Mathematics
- General Physics and Astronomy