Search results for "functional"
showing 10 items of 4822 documents
Spurious finite-size instabilities in nuclear energy density functionals
2013
It is known that some well-established parametrizations of the EDF do not always provide converged results for nuclei and a qualitative link between this finding and the appearance of finite-size instabilities of SNM near saturation density when computed within the RPA has been pointed out. We seek for a quantitative and systematic connection between the impossibility to converge self-consistent calculations of nuclei and the occurrence of finite-size instabilities in SNM for the example of scalar-isovector (S=0, T=1) instabilities of the standard Skyrme EDF. We aim to establish a stability criterion based on computationally-friendly RPA calculations of SNM that is independent on the functi…
Mesonic enhancement of the weak axial charge and its effect on the half-lives and spectral shapes of first-forbidden J+↔J− decays
2018
The effects of the enhancement of the axial-charge matrix element γ5 were studied in medium heavy and heavy nuclei for first-forbidden J+↔J− decay transitions using the nuclear shell model. Noticeable dependence on the enhancement ϵMEC of the axial-charge matrix element, as well as on the value of the axial-vector coupling constant gA was found in the spectral shapes of $^{93}$Y, $^{95}$Sr, and $^{97}$Y. The importance of the spectrum of $^{138}$Cs in the determination of gA is discussed. Half-life analyses in the A≈95 and A≈135 regions were done, and consistent results gA≈0.90, 0.75, and 0.65, corresponding to the three enhancement scenarios ϵMEC=1.4, 1.7, and 2.0, were obtained. Connectio…
Three-state Landau-Zener model in the presence of dissipation
2019
A population transfer based on adiabatic evolutions in a three-state system undergoing an avoided crossing is considered. The efficiency of the process is analyzed in connection with the relevant parameters, bringing to light an important role of the phases of the coupling constants. The role of dissipation is also taken into account, focusing on external decays that can be described by effective non-Hermitian Hamiltonians. Though the population transfer turns out to be quite sensitive to the decay processes, for very large decay rates the occurrence of a Zeno-phenomenon allows for restoring a very high efficiency.
Prediction of water's isotropic nuclear shieldings and indirect nuclear spin–spin coupling constants (SSCCs) using correlation‐consistent and polariz…
2009
Density functional theory (DFT) was used to estimate water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) in the Kohn-Sham (KS) complete basis set (CBS) limit. Correlation-consistent cc-pVxZ and cc-pCVxZ (x = D, T, Q, 5, and 6), and their modified versions (ccJ-pVxZ, unc-ccJ-pVxZ, and aug-cc-pVTZ-J) and polarization-consistent pc-n and pcJ-n (n = 0, 1, 2, 3, and 4) basis sets were used, and the results fitted with a simple mathematical formula. The performance of over 20 studied density functionals was assessed from comparison with the experiment. The agreement between the CBS DFT-predicted isotropic shieldings, spin-spin values, and the experimenta…
Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polari…
2009
Efficient B3LYP and BHandH density functionals were used to estimate methanol's nuclear magnetic isotropic shieldings and spin–spin coupling constants in the basis set limit. Polarization-consistent pcS-n and pcJ-n (n = 0, 1, 2, 3 and 4), and segmented contracted XZP, where X = D, T, Q and 5, basis sets were used and the results fitted with simple mathematical formulas. The performance of the methods was assessed from comparison with experiment and higher level calculations. 1J(CH) and 3J(HH) values were determined from very diluted solutions in deuterochloroform and compared with theoretical predictions. The agreement between complete basis set (CBS) density functional theory (DFT) predict…
Complete1H,13C{1H}, and31P NMR spectral parameters of some pyrophosphates
2017
The 1 H, 13 C{1 H}, and 31 P NMR spectral parameters of some pyrophosphates were determined in CDCl3 . The most complicated 1 H spectrum can be solved fully only as (A3 MN)R6 XX'R6 '(MNA3 )', where R6 (= -N(CH3 )2 ) is coupled only to phosphorus (X). Second-order coupling between phosphorus was found and solved with iterative analysis. A signal shape of one of the carbon resonance cannot be explained only with couplings. Explanation for exceptional shape was searched from molecular modeling results. Copyright © 2017 John Wiley & Sons, Ltd.
Non-Markovian master equation for the XX central spin model
2008
The non-Markovian correlated projection operator technique is applied to the model of a central spin coupled to a spin bath through non uniform XX Heisenberg coupling. The second order results of the Nakajima-Zwanzig and of the time-convolutionless methods are compared with the exact solution considering a fully polarized initial bath state.
The nature of Lambda (1405) hyperon resonance in chiral dynamics
2010
10th International Conference on Hypernuclear and Strange Particle Physics. Tokai, JAPAN, SEP 14-18, 2009
Line mixing in the stimulated Raman spectrum of the ν1 band of SiH4 at 0.4–1.0 bar
1993
The stimulated Raman spectrum of the ν1 band of SiH4 has been recorded at 0.4 and 1.0 bar pressures and room temperature. Line mixing of the fine structure components of this spectrum was taken into account in a calculated profile by considering coupling between the main transitions and using a simple model (strong collision model, SCM) for the relaxation matrix.
Functionalization of Graphene with Molecules and/or Nanoparticles for Advanced Applications
2019
Graphene is considered the material of the third millennium, due to its extraordinary electronic and mechanical properties, and due to the possibility to modulate its conductivity, flexibility, elasticity, transparency, and biocompatibility by bottom-up approach. The possibility to gather the proper- ties of graphene and graphene oxide with those of functional moieties or nanoparticles is herein reviewed. The synthetic approaches proposed, either covalent or noncovalent, are aimed to tune appropriately graphene’s properties for the realization of materials for advanced uses, such as bio- medical applications, sensors, catalysis, and energy devices. In particular, methods based on covalent l…