139 citations · 279 across the 6 of their papers we have counts for
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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…
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…
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…