Search Results - "TRICKEY, S. B"

Accurate homogeneous electron gas exchange-correlation free energy for local spin-density calculations by Karasiev, Valentin V, Sjostrom, Travis, Dufty, James, Trickey, S B

“…An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin…”
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Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions by Karasiev, Valentin V, Dufty, James W, Trickey, S B

“…Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation…”
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Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional by Mejía-Rodríguez, Daniel, Trickey, S. B

“…The recent major modification, r2SCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional is shown to give…”
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On the liquid–liquid phase transition of dense hydrogen by Karasiev, Valentin V., Hinz, Joshua, Hu, S. X., Trickey, S. B.

“…Until recently the consensus theory/computation interpretation of the challenging liquid liquid phase transition (LLPT) of high-pressure hydrogen was first…”
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Generalized Gradient Approximation Exchange Energy Functional with Near-Best Semilocal Performance by Carmona-Espíndola, Javier, Gázquez, José L, Vela, Alberto, Trickey, S. B

“…We develop and validate a nonempirical generalized gradient approximation (GGA) exchange (X) density functional that performs as well as the SCAN (strongly…”
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Negative Electron Affinities and Derivative Discontinuity Contribution from a Generalized Gradient Approximation Exchange Functional by Carmona-Espíndola, Javier, Gázquez, José L, Vela, Alberto, Trickey, S. B

“…Two methods to calculate negative electron affinities systematically from ground-state density functional methods are presented. One makes use of the lowest…”
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Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations by Mi, Wenhui, Luo, Kai, Trickey, S. B., Pavanello, Michele

“…Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure method in chemistry, physics, and materials science, with thousands of…”
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Tightened Lieb−Oxford Bound for Systems of Fixed Particle Number by Odashima, Mariana M, Capelle, K, Trickey, S. B

“…The Lieb−Oxford bound is a constraint upon approximate exchange-correlation functionals. We explore a nonempirical tightening of that bound in both universal…”
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Reworking the Tao–Mo Exchange–Correlation Functional. III. Improved Deorbitalization Strategy and Faithful Deorbitalization by Francisco, H., Cancio, A. C., Trickey, S. B.

“…We present a deorbitalization of the recent simplified, regularized Tao–Mo exchange functional ( J. Chem. Phys. 2023, 159, 214102 ) that is faithful to the…”
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Transition Temperature for Spin-Crossover Materials with the Mean Value Ensemble Hubbard‑U Correction by Albavera-Mata, Angel, Hennig, Richard G., Trickey, S. B.

“…Calculation of transition temperatures T 1/2 for thermally driven spin-crossover in condensed phases is challenging, even with sophisticated state-of-the-art…”
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Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso by Karasiev, Valentin V., Sjostrom, Travis, Trickey, S.B.

“…Implementation of orbital-free free-energy functionals in the Profess code and the coupling of Profess with the Quantum Espresso code are described. The…”
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Mean Value Ensemble Hubbard‑U Correction for Spin-Crossover Molecules by Albavera-Mata, Angel, Trickey, S. B., Hennig, Richard G.

“…High-throughput searches for spin-crossover molecules require Hubbard-U corrections to common density functional exchange-correlation (XC) approximations…”
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versatile AMBER-Gaussian QM/MM interface through PUPIL by Torras, Juan, Seabra, Gustavo de M, Deumens, Erik, Trickey, S.B, Roitberg, Adrian E

“…The PUPIL package (Program for User Package Interfacing and Linking) originally was developed to interface different programs for multiscale calculations in…”
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Variational properties of auxiliary density functionals by Mejía-Rodríguez, Daniel, Trickey, S. B.

“…The evolution of variational Coulomb fitting from a purely practical scheme to reduce computational burden to a formal variant of Hohenberg–Kohn–Sham density…”
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Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations by Karasiev, Valentin V., Sjostrom, Travis, Trickey, S. B.

“…We develop a framework for orbital-free generalized gradient approximations (GGAs) for the noninteracting free energy density and its components (kinetic…”
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Electronic structure of solids with WIEN2k by Schwarz, Karlheinz, Blaha, Peter, Trickey, S.B.

“…Aspects of the progress over the last 40-50 years in calculating the electronic structure of solids and surfaces are sketched in the context of collaboration…”
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Unexpected cold curve sensitivity to GGA exchange form by Trickey, S. B.

“…Finding the crystalline phase transitions along the zero-temperature equation of state (“cold curve”) of elemental solids has been a triumph of density…”
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Fracture, water dissociation, and proton conduction in SiO2 nanochains by Cao, Chao, He, Yao, Torras, Juan, Deumens, Erik, Trickey, S B, Cheng, Hai-Ping

“…A basic issue in nanoscale systems is whether large-scale behavior occurs or not. At and above the mesoscale, the water-silica interaction is known to have…”
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Variational fitting methods for electronic structure calculations by Dunlap, Brett I., Rösch, Notker, Trickey, S.B.

“…We review the basics and the evolution of a powerful and widely applicable general approach to the systematic reduction of computational burden in…”
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Improved analytical representation of combinations of Fermi–Dirac integrals for finite-temperature density functional calculations by Karasiev, Valentin V., Chakraborty, Debajit, Trickey, S.B.

“…Smooth, highly accurate analytical representations of Fermi–Dirac (FD) integral combinations important in free-energy density functional calculations are…”
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