139 citations · 279 across the 6 of their papers we have counts for
8 papers
HOMO-LUMO Intervals from Modern Density Functionals as Fundamental Gap Estimators
H. Francisco, Javier Carmona-Espíndola, A. C. Cancio +2
Use of the Kohn-Sham eigenvalue gap (highest occupied molecular orbital to lowest unoccupied, HOMO-LUMO) as a fundamental gap (I-A, I= ionization potential, A= electron affinity) e…
How Accurately Can We Describe Spin Crossover?
Angel Albavera-Mata, Daniel Mej{í}a-Rodr{í}guez, Niranjan Govind +3
The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accura…
Performance Improvement of Deorbitalized Exchange-Correlation Functionals
H. Francisco, B. Thapa, S. B. Trickey +1
Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a dependence…
Trivial Constraints on Orbital-free Kinetic Energy Density Functionals
Kai Luo, S. B. Trickey
Kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from…
On the Kubo-Greenwood Model for Electron Conductivity
James Dufty, Jeffrey Wrighton, Kai Luo +1
Currently, the most common method to calculate transport properties for materials under extreme conditions is based on the phenomenological Kubo-Greenwood method. The results of an…
Nonempirical Semi-local Free-Energy Density Functional for Matter Under Extreme Conditions
Valentin V. Karasiev, James W. Dufty, S. B. Trickey
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy fun…
Revised Thomas-Fermi Approximation for Singular Potentials
James W. Dufty, S. B. Trickey
Approximations to the many-fermion free energy density functional that include the Thomas-Fermi (TF) form for the non-interacting part lead to singular densities for singular exter…
Issues and Challenges in Orbital-free Density Functional Calculations
V. V. Karasiev, S. B. Trickey
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. On…