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Results for “Density functional”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Accelerating finite-temperature Kohn-Sham density functional theory with deep neural networks
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Effective Wang-Teter kernels for improved orbital-free density functional theory simulations
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Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory
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Phase transitions and critical behavior in hadronic transport with a relativistic density functional equation of state
We develop a flexible, relativistically covariant parametrization of the dense nuclear matter equation of state suited for inclusion in computationally demanding hadronic transport simulations. Within an implementation in the hadronic transport code smash, we show that effects due to bulk thermodynamic behavior are reproduced in dynamic hadronic systems, demonstrating that hadronic transport can be used to study critical behavior in dense nuclear matter, both at and away from equilibrium. We also show that two-particle correlations calculated from hadronic transport simulation data follow theoretical expectations based on the second-order cumulant ratio, and constitute a clear signature of the crossover region above the critical point.
Fission of 240 Pu with Symmetry-Restored Density Functional Theory
Nuclear fission plays an important role in fundamental and applied science, from astrophysics to nuclear engineering, yet it remains a major challenge to nuclear theory. Theoretical methods used so far to compute fission observables rely on symmetry-breaking schemes where basic information on the number of particles, angular momentum, and parity of the fissioning nucleus is lost. In this letter, we analyze the impact of restoring broken symmetries in the benchmark case of 240 Pu.
Density functional modeling and total scattering analysis of the atomic structure of a quaternary Ca
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Fully consistent density functional theory determination of the insulator-metal transition boundary in warm dense hydrogen
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Density functional theory modeling of cation diffusion in tetragonal bulk Zr O 2 : Effects of humidity and hydrogen defect complexes on cation transport
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First-principles derivation and properties of density-functional average-atom models
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Benchmarking time-dependent density functional theory for singlet excited states of thermally activated delayed fluorescence chromophores
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Dynamic density functional theory of multicomponent cellular membranes
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A Density Functional Theory (DFT) Study on the Effect of Chlorine in the Magnesium Zinc Oxide (MZO) Front Interface for Cadmium Telluride (CdTe) Thin Film Solar Cells
Cadmium telluride photovoltaics has benefitted greatly from the cadmium chloride treatment which causes a remarkable improvement in cell efficiencies. This work investigates the effect of elemental chlorine at the interface between the magnesium zinc oxide front contact and the cadmium telluride absorber in such a device. Band alignment including band bending and interface states and its role in potential charge carrier transport is the key feature studied. It is seen that a small amount of chlorine is leads to a more desirable band alignment. Higher concentrations of chlorine result in unfavorable band characteristics.
SPIN-DENSITY FUNCTIONAL THEORY THROUGH SPIN-FREE WAVE FUNCTIONS
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Systematic correction of the density functional theory spectra via a quantum Monte Carlo approach
Numerical outputs and driver scripts supporting auxiliary-boson corrected diffusion Monte Carlo (ABCDMC) benchmarks on second-row neutral atoms, cations, and dications, plus a C2 molecule active-space study. Includes NIST reference energies, ABCDMC timestep extrapolation summaries, orbital generation inputs, singles-only CASCI driver scripts, an O-atom basis-set convergence study, and the PyQMC boson code snapshot used for the calculations.