244 citations · 1.5k across the 28 of their papers we have counts for
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Some Problems in Density Functional Theory
Jeffrey Wrighton, Angel Albavera-Mata, Hector Francisco Rodriguez +4
Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern fo…
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…
Towards accurate orbital-free simulations: a generalized gradient approximation for the non-interacting free energy density functional
Kai Luo, Valentin V. Karasiev, S. B. Trickey
For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient a…
A Simple Generalized Gradient Approximation for the Non-interacting Kinetic Energy Density Functional
K. Luo, V. V. Karasiev, S. B. Trickey
A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with ill…
Deorbitalization strategies for meta-GGA exchange-correlation functionals
Daniel Mejia-Rodriguez, S. B. Trickey
We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approxim…