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Cancio, Antonio Francisco, Hector Thapa, Bishal Trickey, S. B. Cancio, Antonio 2025-09-15 <p>Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a dependence on the density gradient and Laplacian. In principle, that simplification should provide improved computational performance relative to the original meta-GGA form because of the shift from an orbital-dependent generalized Kohn-Sham potential to a true KS local potential. Often that prospective gain is lost because of problematic roughness in the density caused by the density Laplacian and consequent roughness in the exchange-correlation potential from the resulting higher-order spatial derivatives of the density in it. We address the problem by constructing a deorbitalizer based on the RPP deorbitalizer [Phys. Rev. Mater. 6, 083803 (2022)] with comparative smoothness of the potential along with retention of constraint satisfaction as design goals. Applied to the r<sup>2</sup>SCAN exchange-correlation functional [J. Phys. Chem. Lett. 11, 8208 (2020)], we find substantial timing improvements for solid-state calculations over both r<sup>2</sup>SCAN and its earlier deorbitalization for high precision calculations of structural properties, while improving upon the accuracy of RPP deorbitalization for both solids and molecules.</p> <p>Data archive includes data needed to reproduce the figures and tables of this work, and input scripts for test set calculations performed using VASP and NWChem electronic structure codes.</p> application/gzip application/gzip application/gzip application/gzip text/plain https://doi.org/10.24435/materialscloud:ga-tb oai:materialscloud.org:tq12m-bzc76 mcid:2025.141 eng Materials Cloud https://arxiv.org/abs/2509.00953 https://doi.org/10.1103/rbf1-cp89 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:zk-py info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Computation density functional theory metaGGA deorbitalization Performance improvement of deorbitalized exchange-correlation functionals info:eu-repo/semantics/other