699 citations · 1.2k across the 15 of their papers we have counts for
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Exploiting a derivative discontinuity estimate for accurate ionization potentials and electron affinities
Daniel Mejia-Rodriguez
The approximation has become an important tool for predicting charged excitations of isolated molecules and condensed systems. Its popularity can be attributed to many factors…
Ionization Potentials of First-Row Transition Metal Aqua Ions
Daniel Mejia-Rodriguez, Alexander A. Kunitsa, Edoardo Aprà +1
We report computations of the vertical ionization potentials within the approximation of the near-complete series of first-row transition metal (V-Cu) aqua ions in their most…
On the basis set selection for molecular core-level calculations
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà +1
The approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, core-level binding…
Scalable Molecular GW Calculations: Valence and Core Spectra
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà +1
We present a scalable implementation of the approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementati…
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…
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…