Search results for "PERTURBATION"
showing 10 items of 811 documents
Accurate molecular geometries of the protonated water dimer
2000
The equilibrium geometry of the protonated water dimer, H5O2+, was studied using Moller–Plesset perturbation theory and coupled-cluster theory. Constrained geometry optimizations were carried out for the C2 and Cs symmetric structures within the counterpoise framework and near the limit of a complete basis set. In the constrained optimization, the degrees of freedom of the complex are reduced to an intrafragmental distortion and an interfragmental coordinate, making the procedure tractable for large basis sets and explicitly correlated linear r12 methods. The energy of the stationary point of C2 symmetry was found to be 1.2 kJ mol−1 below the energy of the Cs structure.
Wave propagation in anisotropic turbulent superfluids
2013
In this work, a hydrodynamical model of Superfluid Turbulence previously formulated is applied to study how the presence of a non-isotropic turbulent vortex tangle modifies the propagation of waves. Two cases are considered: wave front parallel and orthogonal to the heat flux. Using a perturbation method, the first-order corrections due to the presence of the vortex tangle to the speeds and to the amplitudes of the first and second sound are determined. It is seen that the presence of the quantized vortices couples first and second sound, and the attenuation of second sound is proportional to the line density L if the wave propagates orthogonal to the heat flux, while it is proportional to …
A relativistic approach to gravitational instability in the expanding Universe: second-order Lagrangian solutions
1994
A Lagrangian relativistic approach to the non--linear dynamics of cosmological perturbations of an irrotational collisionless fluid is considered. Solutions are given at second order in perturbation theory for the relevant fluid and geometric quantities and compared with the corresponding ones in the Newtonian approximation. Specifically, we compute the density, the volume expansion scalar, the shear, the ``electric" part, or tide, and the ``magnetic" part of the Weyl tensor. The evolution of the shear and the tide beyond the linear regime strongly depends on the ratio of the characteristic size of the perturbation to the cosmological horizon distance. For perturbations on sub--horizon scal…
Electronic structure of single-crystal rocksalt CdO studied by soft x-ray spectroscopies andab initiocalculations
2008
Soft x-ray emission spectroscopy (XES) and x-ray absorption spectroscopy (XAS) are employed to investigate the occupied and unoccupied electronic structures in rocksalt-phase single-crystal CdO. Resonant XES at the OK edge reveals a clear Cd 4d-O 2p hybridized peak and momentum-dependent coherent contributions to the resonant emission spectra. Good agreement is obtained between the above-threshold XES and XAS spectra, and the calculated O 2p local partial density of states (PDOS). Calculation of the O 2p PDOS was performed within the GW framework of many-body perturbation theory.
Interior Eigenvalue Density of Jordan Matrices with Random Perturbations
2017
International audience; We study the eigenvalue distribution of a large Jordan block subject to a small random Gaussian perturbation. A result by E. B. Davies and M. Hager shows that as the dimension of the matrix gets large, with probability close to 1, most of the eigenvalues are close to a circle.We study the expected eigenvalue density of the perturbed Jordan block in the interior of that circle and give a precise asymptotic description.; Nous étudions la distribution de valeurs propres d’un grand bloc de Jordan soumis à une petite perturbation gaussienne aléatoire. Un résultat de E. B. Davies et M. Hager montre que quand la dimension de la matrice devient grande, alors avec probabilité…
Trait distribution within winter wheat fields can partly be explained by disturbances and competition for resources
2013
International audience; Weed species are not homogeneously distributed into field elements (Cordeau et al. 2012)*.In a field, weed species are mainly competing with the crop and constrained by management practice (i.e.disturbances). In the crop edge, less unfavorable conditions for weed development (i.e.absence of direct crop competition,l ess frequent disturbances could explain the greater diversity of weeds.To understand this observation, a functional approach base dont raits known to respond both to disturbances and to competitive or facilitative interactions can be used.Our assumptions are that(i)the crop edge is likely to all owawi derrange of ecological strategies thus promoting speci…
Formation et développement des talwegs tropicaux-tempérés en Afrique australe.
2013
6 pages; International audience; Les talwegs tropicaux-tempérés (TTT) sont des systèmes pluviogènes situés d’Afrique australe et faisant intervenirà la fois la convection tropicale et la dynamique des moyennes latitudes. Ils sont responsables en moyenne de 20% des pluiessaisonnières sud-africaines et durent typiquement entre 3 et 5 jours. Leurs mécanismes de formation sont encorepartiellement inconnus. Une classification en k-means est utilisée ici pour identifier la composante convective des TTT d’unepart, et les perturbations des moyennes latitudes, d’autre part. Les résultats indiquent que les perturbations tempérées sontune condition nécessaire au développement des TTT, mais non suffisa…
Utilisation en grand cours d'eau de l'Indice Biologique Macrophytique en Rivière. Comparaison avec une approche typologique, mise en évidence des per…
2004
Utilisation en grand cours d'eau de l'Indice Biologique Macrophytique en Rivière. Comparaison avec une approche typologique, mise en évidence des perturbations du profil longitudinal. Colloque AFL
Excitons in few-layer hexagonal boron nitride: Davydov splitting and surface localization
2018
Hexagonal boron nitride (hBN) has been attracting great attention because of its strong excitonic effects. Taking into account few-layer systems, we investigate theoretically the effects of the number of layers on quasiparticle energies, absorption spectra, and excitonic states, placing particular focus on the Davydov splitting of the lowest bound excitons. We describe how the inter-layer interaction as well as the variation in electronic screening as a function of layer number $N$ affects the electronic and optical properties. Using both \textit{ab initio} simulations and a tight-binding model for an effective Hamiltonian describing the excitons, we characterize in detail the symmetry of t…
Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors
2020
We calculate the time evolution of the transient reflection signal in an MoS$_2$ monolayer on a SiO$_2$/Si substrate using first-principles out-of-equilibrium real-time methods. Our simulations provide a simple and intuitive physical picture for the delayed, yet ultrafast, evolution of the signal whose rise time depends on the excess energy of the pump laser: at laser energies above the A- and B-exciton, the pump pulse excites electrons and holes far away from the K valleys in the first Brillouin zone. Electron-phonon and hole-phonon scattering lead to a gradual relaxation of the carriers towards small $\textit{Active Excitonic Regions}$ around K, enhancing the dielectric screening. The acc…