Search results for "methods"
showing 10 items of 4526 documents
In Silico Molecular Engineering of Dysprosocenium-Based Complexes to Decouple Spin Energy Levels from Molecular Vibrations
2019
Molecular nanomagnets hold great promise for spintronics and quantum technologies, provided that their spin memory can be preserved above liquid-nitrogen temperatures. In the past few years, the magnetic hysteresis records observed for two related dysprosocenium-type complexes have highlighted the potential of molecular engineering to decouple vibrational excitations from spin states and thereby enhance magnetic memory. Herein, we study the spin-vibrational coupling in [(CpiPr5)Dy(Cp*)]+ (CpiPr5 = pentaisopropylcyclopentadienyl, Cp* = pentamethylcyclopentadienyl), which currently holds the hysteresis record (80 K), by means of a computationally affordable methodology that combines first-pri…
Microscopic and translationally-invariant calculations with tensor forces and tensor correlations
1999
In this paper we discuss an approach to the ab initio study of ground states of light nuclei using realistic forces. The method constructs trial variational wavefunctions by superimposing state-dependent translationally-invariant pair correlations on a state-independent Jastrow-correlated wavefunction, with very promising results.
Calculated Line Broadening Coefficients in the nu2 Band of CH3D Perturbed by Helium
2003
International audience; Line broadening coefficients have been calculated, at room temperature, for lines in the P and R branches of the nu2 band of monodeuterated methane. A properly symmetrized semiclassical model with parabolic relative trajectories has been used. Two interaction potential models have been considered. The first is a Lennard-Jones type atom-atom potential, while the second one was derived from ab initio calculations. The calculated line widths were compared to the available experimental data and a satisfactory agreement was found, although the model contains no other adjustable parameters than the four atomic Lennard-Jones ones. Nonetheless, failures of calculations have …
Monte Carlo Markov Chain DEM reconstruction of isothermal plasmas
2012
In this paper, we carry out tests on the Monte Carlo Markov Chain (MCMC) technique with the aim of determining: 1) its ability to retrieve isothermal plasmas from a set of spectral line intensities, with and without random noise; 2) to what extent can it discriminate between an isothermal solution and a narrow multithermal distribution; and 3) how well it can detect multiple isothermal components along the line of sight. We also test the effects of 4) atomic data uncertainties on the results, and 5) the number of ions whose lines are available for the DEM reconstruction. We find that the MCMC technique is unable to retrieve isothermal plasmas to better than Delta log T = 0.05. Also, the DEM…
Effective thermal conductivity of superuid helium: Laminar, turbulent and ballistic regimes
2016
Abstract In this paper we extend previous results on the effective thermal conductivity of liquid helium II in cylindrical channels to rectangular channels with high aspect ratio. The aim is to compare the results in the laminar regime, the turbulent regime and the ballistic regime, all of them obtained within a single mesoscopic formalism of heat transport, with heat flux as an independent variable.
Jastrow-Correlated Configuration-Interaction Description of Light Nuclei
1999
This work describes recent progress of the UMIST-VALENCIA collaboration on the ab initio study of ground states of light nuclei using realistic forces. The method presented here constructs trial variational wave functions by superimposing a central Jastrow correlation on a state-dependent translationally invariant linearly correlated state, with very promising results.
The CC3 model : An iterative coupled cluster approach including connected triples
1997
An alternative derivation of many-body perturbation theory (MBPT) has been given, where a coupled cluster parametrization is used for the wave function and the method of undetermined Lagrange multipliers is applied to set up a variational coupled cluster energy expression. In this variational formulation, the nth-order amplitudes determine the energy to order 2n+1 and the nth-order multipliers determine the energy to order 2n+2. We have developed an iterative approximate coupled cluster singles, doubles, and triples model CC3, where the triples amplitudes are correct through second order and the singles amplitudes are treated without approximations due to the unique role of singles as appro…
Some analytical considerations on two-scale relations
1994
Scaling functions that generate a multiresolution analysis (MRA) satisfy, among other conditions, the so-called «two-scale relation» (TSR). In this paper we discuss a number of properties that follow from the TSR alone, independently of any MRA: position of zeros (mainly for continuous scaling functions), existence theorems (using fixed point and eigenvalue arguments) and orthogonality relation between integer translates. © 1994 Società Italiana di Fisica.
Time characteristics of Lévy flights in a steep potential well
2013
Using the method previously developed for ordinary Brownian diffusion, we derive a new formula to calculate the correlation time of stationary Lévy flights in a steep potential well. For the symmetric quartic potential, we obtain the exact expression of the correlation time of steady-state Lévy flights with index α = 1. The correlation time of stationary Lévy flights decreases with an increasing noise intensity and steepness of potential well.
Search for an electric charge of the neutron
2018
The electrical neutrality of the neutron is linked to the electric charge quantization. It is not understood yet if the electric charge is quantized or not. Since the discovery of the neutron, many attempts have been made to measure its electric charge ${q}_{n}$ directly and indirectly. We present a method to search for a possible ${q}_{n}$ by means of an optical setup using ultracold neutrons. In a first run, a statistical sensitivity of $\ensuremath{\delta}{q}_{n}=2.4\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}20}\text{ }\text{ }e/\sqrt{\mathrm{day}}$ is achieved. Possible improvements to increase this sensitivity down to $\ensuremath{\delta}{q}_{n}\ensuremath{\approx}1\ifmmode\…