699 citations · 924 across the 4 of their papers we have counts for
7 papers
Spin-Crossover From a Well-Behaved, Low-Cost meta-GGA Density Functional
Daniel Mejia-Rodriguez, S. B. Trickey
The recent major modification, rSCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional is shown to give substantially better…
Meta-GGA Performance in Solids at Almost GGA Cost
Daniel Mejia-Rodriguez, S. B. Trickey
A recent modification, rSCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional mostly eliminates numerical instabilities and…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
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…