121 citations · 410 across the 10 of their papers we have counts for
Showing 2017Show all
3 papers · 1 filter
physics.chem-ph2017★ 87 cited
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…
physics.comp-ph2017★ 15 cited
Accurate Anisotropic Gaussian Type Orbital Basis Sets for Atoms in Strong Magnetic Fields
Wuming Zhu, S. B. Trickey
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombi…
cond-mat.mes-hall2017★ 121 cited
Kubo-Greenwood Electrical Conductivity Formulation and Implementation for Projector Augmented Wave Datasets
L. Calderin, V. V. Karasiev, S. B. Trickey
As the foundation for a new computational implementation, we survey the calculation of the complex electrical conductivity tensor based on the Kubo-Greenwood (KG) formalism (J.\ Ph…