699 citations · 1.2k across the 15 of their papers we have counts for
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How Accurately Can We Describe Spin Crossover?
Angel Albavera-Mata, Daniel Mej{í}a-Rodr{í}guez, Niranjan Govind +3
The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accura…
Fully Consistent Density Functional Theory Determination of the Insulator-Metal Transition Boundary in Warm Dense Hydrogen
Joshua Hinz, Valentin V. Karasiev, S. X. Hu +4
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamic…
Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional
Daniel Mejia-Rodriguez, S. B. Trickey
Recent investigations have found that the strongly constrained and appropriately normed (SCAN) meta-GGA exchange-correlation functional significantly over-magnetizes elemental Fe,…
Deorbitalized meta-GGA Exchange-Correlation Functionals in Solids
Daniel Mejia-Rodriguez, S. B. Trickey
A procedure for removing explicit orbital dependence from meta-generalized-gradient approximation (mGGA) exchange-correlation functionals by converting them into Laplacian-dependen…