Search results for "FUNCTIONALS"
showing 10 items of 45 documents
A computational method for the Helmholtz equation in unbounded domains based on the minimization of an integral functional
2012
Abstract We study a new approach to the problem of transparent boundary conditions for the Helmholtz equation in unbounded domains. Our approach is based on the minimization of an integral functional arising from a volume integral formulation of the radiation condition. The index of refraction does not need to be constant at infinity and may have some angular dependency as well as perturbations. We prove analytical results on the convergence of the approximate solution. Numerical examples for different shapes of the artificial boundary and for non-constant indexes of refraction will be presented.
Spectroscopic Properties of Nuclear Skyrme Energy Density Functionals
2014
We address the question of how to improve the agreement between theoretical nuclear single-particle energies (SPEs) and experiment. Empirically, in doubly magic nuclei, the SPEs can be deduced from spectroscopic properties of odd nuclei that have one more, or one less neutron or proton. Theoretically, bare SPEs, before being confronted with experiment, must be corrected for the effects of the particle-vibration-coupling (PVC). In the present work, we determine the PVC corrections in a fully self-consistent way. Then, we adjust the SPEs, with PVC corrections included, to empirical data. In this way, the agreement with experiment, on average, improves; nevertheless, large discrepancies still …
Mean-Field Calculation Based on Proton-Neutron Mixed Energy Density Functionals
2015
We have performed calculations based on the Skyrme energy density functional (EDF) that includes arbitrary mixing between protons and neutrons. In this framework, single-particle states are generalized as mixtures of proton and neutron components. The model assumes that the Skyrme EDF is invariant under the rotation in isospin space and the Coulomb force is the only source of the isospin symmetry breaking. To control the isospin of the system, we employ the isocranking method, which is analogous to the standard cranking approach used for describing high-spin states. Here, we present results of the isocranking calculations performed for the isobaric analog states in A = 40 and A = 54 nuclei.
Multiple solutions for a Neumann-type differential inclusion problem involving the p(.)-Laplacian
2012
Using a multiple critical points theorem for locally Lipschitz continuous functionals, we establish the existence of at least three distinct solutions for a Neumann-type differential inclusion problem involving the $p(\cdot)$-Laplacian.
Radon-Nikodym theorem in quasi *-algebras
2013
In this paper some properties of continuous representable linear functionals on a quasi $*$-algebra are investigated. Moreover we give properties of operators acting on a Hilbert algebra, whose role will reveal to be crucial for proving a Radon-Nikodym type theorem for positive linear functionals.
On Γ-convergence of pairs of dual functionals
2011
Abstract The paper considers a slightly modified notion of the Γ-convergence of convex functionals in uniformly convex Banach spaces and establishes that under standard coercitivity and growth conditions the Γ-convergence of a sequence of functionals { F j } to F ˜ implies that the corresponding sequence of dual functionals { F j ⁎ } converges in an analogous sense to the dual to F ˜ functional F ˜ ⁎ .
Large Conductance Switching in a Single-Molecule Device through Room Temperature Spin-Dependent Transport
2016
Controlling the spin of electrons in nanoscale electronic devices is one of the most promising topics aiming at developing devices with rapid and high density information storage capabilities. The interface magnetism or spinterface resulting from the interaction between a magnetic molecule and a metal surface, or vice versa, has become a key ingredient in creating nanoscale molecular devices with novel functionalities. Here, we present a single-molecule wire that displays large (>10000%) conductance switching by controlling the spin-dependent transport under ambient conditions (room temperature in a liquid cell). The molecular wire is built by trapping individual spin crossover Fe-II comple…
Subdifferential and conjugate calculus of integral functions with and without qualification conditions
2023
We characterize the subdifferential and the Fenchel conjugate of convex integral functions by means of respectively the approximate subdifferential and the conjugate of the associated convex normal integrands. The results are stated in Suslin locally convex spaces, and do not require continuity-type qualification conditions on the functions, nor special topological or algebraic structures on the index set. Consequently, when confined to separable Banach spaces, the characterizations of such a subdifferential are obtained using only the exact subdifferential of the given integrand but at nearby points. We also provide some simplifications of our formulas when additional continuity conditions…
Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces
2021
We greatly acknowledge the financial support via the ERAF Project No. 1.1.1.1/18/A/073. Calculations were performed using Latvian Super Cluster (LASC), located in the Center of Excellence at Institute of Solid State Physics, the University of Latvia, which is supported by European Union Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase 2 under Grant Agreement No. 739508, project CAMART.
Space partitioning of exchange-correlation functionals with the projector augmented-wave method
2018
We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed in the situation where one needs to treat different parts of a combined system with different exchange-correlation functionals. For example, bulk and surface regions of a system could be treated with functionals that are specifically designed to capture the distinct physics of those regions. Here, we use the space partitioning scheme to implement the quasi-nonuniform exchange-correlation scheme, which is a useful practical approach for calculating metallic alloys on the gene…