{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T23:56:16Z","timestamp":1788911776934,"version":"build-2803163510"},"reference-count":77,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2022,3,16]],"date-time":"2022-03-16T00:00:00Z","timestamp":1647388800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000015","name":"United States Department of Energy","doi-asserted-by":"publisher","award":["DE-SC0019330"],"award-info":[{"award-number":["DE-SC0019330"]}],"id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>Full-potential linearized augmented plane wave (LAPW) and APW plus local orbital (APW+lo) codes differ widely in both their user interfaces and in capabilities for calculations and analysis beyond their common central task of all-electron solution of the Kohn\u2013Sham equations. However, that common central task opens a possible route to performance enhancement, namely to offload the basic LAPW\/APW+lo algorithms to a library optimized purely for that purpose. To explore that opportunity, we have interfaced the Exciting-Plus (\u201cEP\u201d) LAPW\/APW+lo DFT code with the highly optimized SIRIUS multi-functional DFT package. This simplest realization of the separation of concerns approach yields substantial performance over the base EP code via additional task parallelism without significant change in the EP source code or user interface. We provide benchmarks of the interfaced code against the original EP using small bulk systems, and demonstrate performance on a spin-crossover molecule and magnetic molecule that are of size and complexity at the margins of the capability of the EP code itself.<\/jats:p>","DOI":"10.3390\/computation10030043","type":"journal-article","created":{"date-parts":[[2022,3,16]],"date-time":"2022-03-16T22:09:58Z","timestamp":1647468598000},"page":"43","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Performance Enhancement of APW+lo Calculations by Simplest Separation of Concerns"],"prefix":"10.3390","volume":"10","author":[{"given":"Long","family":"Zhang","sequence":"first","affiliation":[{"name":"Department of Physics, University of Florida, Gainesville, FL 32611, USA"},{"name":"Quantum Theory Project, University of Florida, Gainesville, FL 32611, USA"},{"name":"Center for Molecular Magnetic Quantum Materials, University of Florida, Gainesville, FL 32611, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anton","family":"Kozhevnikov","sequence":"additional","affiliation":[{"name":"Swiss National Supercomputing Centre, 6900 Lugano, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thomas","family":"Schulthess","sequence":"additional","affiliation":[{"name":"Swiss National Supercomputing Centre, 6900 Lugano, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hai-Ping","family":"Cheng","sequence":"additional","affiliation":[{"name":"Department of Physics, University of Florida, Gainesville, FL 32611, USA"},{"name":"Quantum Theory Project, University of Florida, Gainesville, FL 32611, USA"},{"name":"Center for Molecular Magnetic Quantum Materials, University of Florida, Gainesville, FL 32611, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Samuel B.","family":"Trickey","sequence":"additional","affiliation":[{"name":"Department of Physics, University of Florida, Gainesville, FL 32611, USA"},{"name":"Quantum Theory Project, University of Florida, Gainesville, FL 32611, USA"},{"name":"Center for Molecular Magnetic Quantum Materials, University of Florida, Gainesville, FL 32611, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,3,16]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","article-title":"Self-Consistent Equations Including Exchange and Correlation Effects","volume":"140","author":"Kohn","year":"1965","journal-title":"Phys. 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