Systematic trends in water properties across Jacob's ladder density functionals
Open Access
- 11 November 2026
- journal article
- Published by Royal Society of Chemistry (RSC) in Digital Discovery
- Vol. 5 (11) , 4989-5000
Abstract
Kohn–Sham density functional theory is the workhorse of computational materials science and chemistry, but the optimal choice of exchange–correlation approximation for a given system is often unclear.Keywords
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Funding Information
- National Institute of General Medical Sciences (R35GM159986)
- Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (51NF40-182892)
- Centro Svizzero di Calcolo Scientifico (s1108)
- Centro Svizzero di Calcolo Scientifico (d110)
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