121 citations · 229 across the 5 of their papers we have counts for
5 papers
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…
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…
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…
Finite Temperature Scaling, Bounds, and Inequalities for the Non-interacting Density Functionals
James W. Dufty, S. B. Trickey
Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal…
Tightened Lieb-Oxford bound for systems of fixed particle number
Mariana M. Odashima, K. Capelle, S. B. Trickey
The Lieb-Oxford bound is a constraint upon approximate exchange-correlation functionals. We explore a non-empirical tightening of that bound in both universal and electron-number-d…