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RADE: A reduced approach to density-functional expansion
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology.ORCID iD: 0000-0001-8198-9284
Stockholm Univ, Dept Mat & Environm Chem, Div Phys Chem, Arrhenius Lab, S-10691 Stockholm, Sweden..
2025 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 162, no 5, article id 054101Article in journal (Refereed) Published
Abstract [en]

Density-functional theory (DFT) has become an extensively and successfully used tool in the studies of molecules and materials. However, DFT remains computationally expensive, especially for exploring the conformational space of molecular systems comprising a few hundred atoms. Here, we present a Reduced Approach to Density-functional Expansion (RADE), devised to substantially reduce the computational cost of standard DFT methods. RADE can be implemented fully non-empirically as an efficient first-principles electronic structure method. Preliminary results for molecules containing elements H, C, N, and O indicate that this method can, in general, reproduce well the results from standard DFT calculations.

Place, publisher, year, edition, pages
AIP Publishing , 2025. Vol. 162, no 5, article id 054101
National Category
Condensed Matter Physics Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-360395DOI: 10.1063/5.0241930ISI: 001413934600030PubMedID: 39898470Scopus ID: 2-s2.0-85217008928OAI: oai:DiVA.org:kth-360395DiVA, id: diva2:1940480
Note

QC 20250226

Available from: 2025-02-26 Created: 2025-02-26 Last updated: 2025-02-26Bibliographically approved

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Tu, Yaoquan

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