Search results for "FUNCTIONALS"
showing 10 items of 45 documents
Nuclear anapole moment interaction in BaF from relativistic coupled-cluster theory
2018
We present high accuracy relativistic coupled cluster calculations of the P-odd interaction coefficient $W_A$ describing the nuclear anapole moment effect on the molecular electronic structure. The molecule under study, BaF, is considered a promising candidate for the measurement of the nuclear anapole moment, and the preparation for the experiment is now underway [Altunas et al., Phys. Rev. Lett. 120, 142501 (2018)]. Influence of various computational parameters (size of the basis set, treatment of relativistic effects, and treatment of electron correlation) on the calculated $W_A$ coefficient is investigated and a recommended value of 147.7 Hz with an estimated uncertainty of 1.5% is prop…
Extensions of hermitian linear functionals
2022
AbstractWe study, from a quite general point of view, the family of all extensions of a positive hermitian linear functional $$\omega $$ ω , defined on a dense *-subalgebra $${\mathfrak {A}}_0$$ A 0 of a topological *-algebra $${\mathfrak {A}}[\tau ]$$ A [ τ ] , with the aim of finding extensions that behave regularly. The sole constraint the extensions we are dealing with are required to satisfy is that their domain is a subspace of $$\overline{G(\omega )}$$ G ( ω ) ¯ , the closure of the graph of $$\omega $$ ω (these are the so-called slight extensions). The main results are two. The first is having characterized those elements of $${\mathfrak {A}}$$ A for which we can find a positive her…
Representable and Continuous Functionals on Banach Quasi *-Algebras
2017
In the study of locally convex quasi *-algebras an important role is played by representable linear functionals; i.e., functionals which allow a GNS-construction. This paper is mainly devoted to the study of the continuity of representable functionals in Banach and Hilbert quasi *-algebras. Some other concepts related to representable functionals (full-representability, *-semisimplicity, etc) are revisited in these special cases. In particular, in the case of Hilbert quasi *-algebras, which are shown to be fully representable, the existence of a 1-1 correspondence between positive, bounded elements (defined in an appropriate way) and continuous representable functionals is proved.
Absolutely Convergent Extensions of Nonclosable Positive Linear Functionals
2010
The existence of extensions of a positive linear functional ω defined on a dense *-subalgebra \({\mathfrak{A}_0}\) of a topological *-algebra \({\mathfrak{A}}\), satisfying certain regularity conditions, is examined. The main interest is focused on the case where ω is nonclosable and sufficient conditions for the existence of an absolutely convergent extension of ω are given.
Binding energies and pairing gaps in semi-magic nuclei obtained using new regularized higher-order EDF generators
2016
We present results of the Hartree-Fock-Bogolyubov calculations performed using nuclear energy density functionals based on regularized functional generators at next-to-leading and next-to-next-to-leading order. We discuss properties of binding energies and pairing gaps determined in semi-magic spherical nuclei. The results are compared with benchmark calculations performed for the functional generator SLyMR0 and functional UNEDF0.
Extensions of positive linear functionals on a *-algebra
2010
The family of all extensions of a nonclosable hermitian positive linear functional defined on a dense *-subalgebra $\Ao$ of a topological *-algebra $\A[\tau]$ is studied with the aim of finding extensions that behave regularly. Under suitable assumptions, special classes of extensions (positive, positively regular, absolutely convergent) are constructed. The obtained results are applied to the commutative integration theory to recover from the abstract setup the well-known extensions of Lebesgue integral and, in noncommutative integration theory, for introducing a generalized non absolutely convergent integral of operators measurable w. r. to a given trace $\sigma$.
Understanding light-driven H 2 evolution through the electronic tuning of aminopyridine cobalt complexes
2017
A new family of cobalt complexes with the general formula [CoII(OTf)2(Y,XPyMetacn)] (1R,Y,XPyMetacn ¼ 1-[(4-X-3,5-Y-2-pyridyl)methyl]-4,7-dimethyl-1,4,7-triazacyclononane, (X ¼ CN (1CN), CO2Et (1CO2Et), Cl (1Cl), H(1H), NMe2 (1NMe2)) where (Y ¼ H, and X ¼ OMe when Y ¼ Me (1DMM)) is reported. We found that the electronic tuning of the Y,XPyMetacn ligand not only has an impact on the electronic and structural properties of the metal center, but also allows for a systematic water-reduction-catalytic control. In particular, the increase of the electron-withdrawing character of the pyridine moiety promotes a 20-fold enhancement of the catalytic outcome. By UV-Vis spectroscopy, luminescence quenc…
Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theory
2018
We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $\Omega [\mathbf{G}]$ regarded as variational functional of the Green's function $G$ based on diagrammatic many-body perturbation theory and for which we consider either the Klein or Luttinger-Ward form. By restricting the input Green's function to be one-to-one related to a set on one-particle reduced density matrices (1RDM) this functional becomes a functional of the 1RDM. To establish the one-to-one mapping we use that, at any finite temperature and for a given 1RDM $\…
Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulat…
2013
International audience; The vibrational sum frequency generation (VSFG) spectrum of the water liquid-vapor (LV) interface is calculated using density functional theory-based molecular dynamics simulations. The real and imaginary parts of the spectrum are in good agreement with the experimental data, and we provide an assignment of the SFG bands according to the dipole orientation of the interfacial water molecules. We use an instantaneous definition of the surface, which is more adapted to the study of interfacial phenomena than the Gibbs dividing surface. By calculating the vibrational (infrared, Raman) properties for interfaces of varying thickness, we show that the bulk spectra signature…
Metal-Controlled Magnetoresistance at Room Temperature in Single-Molecule Devices
2017
The appropriate choice of the transition metal complex and metal surface electronic structure opens the possibility to control the spin of the charge carriers through the resulting hybrid molecule/metal spinterface in a single-molecule electrical contact at room temperature. The single-molecule conductance of a Au/molecule/Ni junction can be switched by flipping the magnetization direction of the ferromagnetic electrode. The requirements of the molecule include not just the presence of unpaired electrons: the electronic configuration of the metal center has to provide occupied or empty orbitals that strongly interact with the junction metal electrodes and that are close in energy to their F…