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RADE: A reduced approach to density-functional expansion
KTH, Skolan för kemi, bioteknologi och hälsa (CBH), Kemi, Teoretisk kemi och biologi.ORCID-id: 0000-0001-8198-9284
Stockholm Univ, Dept Mat & Environm Chem, Div Phys Chem, Arrhenius Lab, S-10691 Stockholm, Sweden..
2025 (engelsk)Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 162, nr 5, artikkel-id 054101Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
AIP Publishing , 2025. Vol. 162, nr 5, artikkel-id 054101
HSV kategori
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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
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QC 20250226

Tilgjengelig fra: 2025-02-26 Laget: 2025-02-26 Sist oppdatert: 2025-02-26bibliografisk kontrollert

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