A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2020; you can also visit <a rel="external noopener" href="https://www.zora.uzh.ch/id/eprint/192979/1/document3258.pdf">the original URL</a>. The file type is <code>application/pdf</code>.
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
<span title="2020-05-21">2020</span>
Preserved Fulltext
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid,molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-artab initiomolecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithmsimplemented for modern high-performance computing systems. This review
<span class="external-identifiers">
<a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.5167/uzh-192979">doi:10.5167/uzh-192979</a>
<a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/whml3d55jzh25nl5kwjcqolgme">fatcat:whml3d55jzh25nl5kwjcqolgme</a>
</span>
more »
... ts the main capabilities of CP2K to perform efficient andaccurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods usingthe Gaussian and plane wave approach and its augmented all-electron extension.
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20201214033640/https://www.zora.uzh.ch/id/eprint/192979/1/document3258.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext">
<button class="ui simple right pointing dropdown compact black labeled icon button serp-button">
<i class="icon ia-icon"></i>
Web Archive
[PDF]
<div class="menu fulltext-thumbnail">
<img src="https://blobs.fatcat.wiki/thumbnail/pdf/16/7f/167f1fdfd6b24004f91a4c8a262fa038bc743904.180px.jpg" alt="fulltext thumbnail" loading="lazy">
</div>
</button>
</a>
<a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.5167/uzh-192979">
<button class="ui left aligned compact blue labeled icon button serp-button">
<i class="external alternate icon"></i>
Publisher / doi.org
</button>
</a>