https://warwick.ac.uk/fac/sci/chemistry/research/maurer/maurergroup/software/ The latest from Computational Surface Science Group - Maurer Research Group » Software (tag [curvilinear coordinates]) en-GB (C) 2026 University of Warwick Sat, 04 Nov 2023 23:01:07 GMT http://blogs.law.harvard.edu/tech/rss SiteBuilder2, University of Warwick, http://go.warwick.ac.uk/sitebuilder basin hopping CASTEP curvilinear coordinates DeltaSCF Density Functional Theory global optimization Metal Surface Molecular Orbital projected DOS quantum dynamics Untagged https://warwick.ac.uk/fac/sci/chemistry/research/maurer/maurergroup/software/winak_global_optimization/ <div class="news-thumbnail" style="float: left; margin-right: 10px; margin-bottom: 5px;"><img class="thumbnail" width="100" height="100" src="https://warwick.ac.uk/sitebuilder2/file/fac/sci/chemistry/research/maurer/maurergroup/software?sbrPage=%2Ffac%2Fsci%2Fchemistry%2Fresearch%2Fmaurer%2Fmaurergroup%2Fsoftware&newsItem=8a17841a5e5cecfb015e995e20040a06" alt="image"></div><h3 id="sect150"><span class="title_heading">winak: Global optimization and materials structure search<br /> </span></h3> <p>Reinhard J. Maurer and Konstantin Krautgasser, 2016</p> <h4><span class="fa fa- fa-header-icon "></span> Curvilinear delocalized coordinates and analysis tools are used to sample geometries of clusters, organic molecules, and condensed matter systems. </h4> global optimization basin hopping curvilinear coordinates Tue, 19 Sep 2017 09:00:35 GMT 8a17841a5e5cecfb015e995e20040a06