Search results for "funktio"
showing 10 items of 319 documents
X-ray Crystal Structure and Hirshfeld Analysis of Gem-Aminals-Based Morpholine, Pyrrolidine, and Piperidine Moieties
2020
The gem-aminals of 1,2-dimorpholinoethane (1) and 1-morpholino-3-morpholinium bromide propane (2) were synthesized by reaction of two molar ratio of morpholine with the halogenating agents in the presence of basic condition (K2CO3) in acetone at room temperature (RT) overnight. The structures of the centro-symmetric compound 1 and the morpholinium salt derivative 2 were assigned unambiguous by single crystal X-ray diffraction analysis and compared with the 1,2-di(pyrrolidin-1-yl)ethane 3 and 1,2-di(piperidin-1-yl)ethane 4. The 1,2-dimorpholinoethane molecule has a center of symmetry at the midpoint of the C-C bond of the ethyl moiety leading to two equivalent halves. It crystallized in mono…
Towards a novel energy density functional for beyond-mean-field calculations with pairing and deformation
2018
We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We perform the optimization using three different numbers of the harmonic oscillator shells. We apply the new parameterizations in the O-Kr part of the nuclear chart and isotopic chain of Sn, and we compare the results with experimental values and those given by a parameterization obtained using a spherical code.
On a class of singular measures satisfying a strong annular decay condition
2018
A metric measure space $(X,d,\mu)$ is said to satisfy the strong annular decay condition if there is a constant $C>0$ such that $$ \mu\big(B(x,R)\setminus B(x,r)\big)\leq C\, \frac{R-r}{R}\, \mu (B(x,R)) $$ for each $x\in X$ and all $0<r \leq R$. If $d_{\infty}$ is the distance induced by the $\infty$-norm in $\mathbb{R}^N$, we construct examples of singular measures $\mu$ on $\mathbb{R}^N$ such that $(\mathbb{R}^N, d_{\infty},\mu)$ satisfies the strong annular decay condition.
Strong-interaction Isospin-symmetry Breaking Within the Density Functional Theory
2015
The conventional Skyrme interaction is generalized by adding zero-range charge-symmetry-breaking and charge-independence-breaking terms, and the corresponding energy density functional is derived. It is shown that the extended model accounts for experimental values of mirror and triplet displacement energies (MDEs and TDEs) in sd-shell isospin triplets with, on average, about 100~keV precision using only two additional adjustable coupling constants. Moreover, the model is able to reproduce, for the first time, the A=4n versus A=4n+2 staggering of the TDEs.
Singularities in L^p-quasidisks
2021
We study planar domains with exemplary boundary singularities of the form of cusps. A natural question is how much elastic energy is needed to flatten these cusps; that is, to remove singularities. We give, in a connection of quasidisks, a sharp integrability condition for the distortion function to answer this question. peerReviewed
Plasmon excitations in chemically heterogeneous nanoarrays
2020
| openaire: EC/H2020/838996/EU//RealNanoPlasmon The capability of collective excitations, such as localized surface plasmon resonances, to produce a versatile spectrum of optical phenomena is governed by the interactions within the collective and single-particle responses in the finite system. In many practical instances, plasmonic metallic nanoparticles and arrays are either topologically or chemically heterogeneous, which affects both the constituent transitions and their interactions. Here, the formation of collective excitations in weakly Cu- and Pd-doped Au nanoarrays is described using time-dependent density functional theory. The additional impurity-induced modes in the optical respo…
Properties of spherical and deformed nuclei using regularized pseudopotentials in nuclear DFT
2020
We developed new parameterizations of local regularized finite-range pseudopotentials up to next-to-next-to-next-to-leading order (N3LO), used as generators of nuclear density functionals. When supplemented with zero-range spin-orbit and density-dependent terms, they provide a correct single-reference description of binding energies and radii of spherical and deformed nuclei. We compared the obtained results to experimental data and discussed benchmarks against the standard well-established Gogny D1S functional.
Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians
2021
The unique feature of electrochemistry is the ability to control reaction thermodynamics and kinetics by the application of electrode potential. Recently, theoretical methods and computational approaches within the grand canonical ensemble (GCE) have enabled to explicitly include and control the electrode potential in first principles calculations. In this review, recent advances and future promises of GCE density functional theory and rate theory are discussed. Particular focus is devoted to considering how the GCE methods either by themselves or combined with model Hamiltonians can be used to address intricate phenomena such as solvent/electrolyte effects and nuclear quantum effects to pr…
Pointwise Inequalities for Sobolev Functions on Outward Cuspidal Domains
2019
Abstract We show that the 1st-order Sobolev spaces $W^{1,p}(\Omega _\psi ),$$1&lt;p\leq \infty ,$ on cuspidal symmetric domains $\Omega _\psi $ can be characterized via pointwise inequalities. In particular, they coincide with the Hajłasz–Sobolev spaces $M^{1,p}(\Omega _\psi )$.
Density of Lipschitz functions in energy
2020
In this paper, we show that the density in energy of Lipschitz functions in a Sobolev space $N^{1,p}(X)$ holds for all $p\in [1,\infty)$ whenever the space $X$ is complete and separable and the measure is Radon and finite on balls. Emphatically, $p=1$ is allowed. We also give a few corollaries and pose questions for future work. The proof is direct and does not involve the usual flow techniques from prior work. It also yields a new approximation technique, which has not appeared in prior work. Notable with all of this is that we do not use any form of Poincar\'e inequality or doubling assumption. The techniques are flexible and suggest a unification of a variety of existing literature on th…