Announcements

News and events about QMCPACK

Development SVN now available

Posted on Dec 23, 2015 in Announcements | Comments Off on Development SVN now available

To facilitate access to the most recent development version of QMCPACK a subversion repository is now available at https://svn.qmcpack.org/svn/trunk It can be obtained anonymously via svn checkout https://svn.qmcpack.org/svn/trunk Once checked-out, updates can be made via the standard svn update This version is the day-to-day development source with the latest updates, bugfixes etc. For example, compared to the last full release this version has full support to download and patch Quantum Espresso v5.2.1 (see external_codes/quantum_espresso) and a test set is included to help validate the compilation. We have also updated the build system – see the README for changes from the previous versions. CMake now only needs to be run once, build types are supported, and, e.g. we build directly on Cray machines without toolchains. Note that the full documentation is not yet synced to these changes. When this has been done we will make a new full release, including an update of the online documentation at http://docs.qmcpack.org Although we attempt to keep this version fully working, please be sure to run the tests before using in...

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The Nature of the Interlayer Interaction in Bulk and Few-Layer Black Phosphorus

Posted on Dec 2, 2015 in Announcements, Research Highlights | Comments Off on The Nature of the Interlayer Interaction in Bulk and Few-Layer Black Phosphorus

Phosphorene, a single layer of black phosphorus, is a two dimensional material whose direct semiconducting band-gap, high carrier mobility and sensitivity to strain make it promising for applications. The nature of the binding between layers of black phosphorus was probed using the highly accurate many-body diffusion quantum Monte Carlo approach. A large and unexpected reorganization of electronic charge density was discovered, exposing significant weaknesses in current Density Functional Theory (DFT) approximations.  By identifying the nature of the binding between the layers,  a necessary step has been taken towards understanding the structure and properties of the material.  Identifying a clear failure mode of DFT functionals may guide their future improvement. For their study of black phosphorus, the research team used the scalable QMCPACK simulation package. With Mira, the Blue Gene Q at ALCF and Sequoia, the Blue Gene Q at Lawrence Livermore National Laboratory, the researchers were able to obtain highly accurate calculations of binding between layers of black phosphorus both in a bilayer and in the bulk.  This demonstrated the accuracy of the method and provided motivation for the calculations of the charge reorganization. “The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus”, L. Shulenburger, A. D. Baczewski, Z. Zhu, J. Guan, D. Tomanek, Nano Letters, 2015, 10.1021/acs.nanolett.5b03615...

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New QMCPACK release, rev 6406

Posted on Dec 12, 2014 in Announcements | Comments Off on New QMCPACK release, rev 6406

We posted a new QMCPACK release, revision 6406. This fixes a significant bug in the Quantum Espresso v5.1 converter that arose due to changes in Quantum Espresso. The release is available from the Downloads page.  

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New QMCPACK release, rev 6400

Posted on Nov 10, 2014 in Announcements | Comments Off on New QMCPACK release, rev 6400

Today we posted a new QMCPACK release, revision 6400. This version corrects minors bugs from the previous release. The Project Suite has been relabelled Nexus.

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New QMCPACK release, rev 6334

Posted on Jul 31, 2014 in Announcements | Comments Off on New QMCPACK release, rev 6334

Today we posted a new QMCPACK release, revision 6334. This version corrects the subversion related build problems displayed by the previous release. The getting started documentation has also been updated with build recipes for QMCPACK on Ubuntu Linux, CentOS Linux, and Mac OS X.

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New QMCPACK website

Posted on Jul 8, 2014 in Announcements | Comments Off on New QMCPACK website

Welcome to the new QMCPACK website. Please pardon our dust and forgive any broken links while we continue to improve the site.  

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