Search results for " Clusters"
showing 10 items of 1091 documents
Casimir-Polder interaction between an accelerated two-level system and an infinite plate
2007
We investigate the Casimir-Polder interaction energy between a uniformly accelerated two-level system and an infinite plate with Dirichlet boundary conditions. Our model is a two-level atom interacting with a massless scalar field, with a uniform acceleration in a direction parallel to the plate. We consider the contributions of vacuum fluctuations and of the radiation reaction field to the atom-wall Casimir-Polder interaction, and we discuss their dependence on the acceleration of the atom. We show that, as a consequence of the noninertial motion of the two-level atom, a thermal term is present in the vacuum fluctuation contribution to the Casimir-Polder interaction. Finally we discuss the…
Configuration-interaction calculations of jellium clusters by the nuclear shell model
1994
Configuration-interaction (CI) calculations are performed on Na clusters of up to 20 atoms within the spherical jellium model, with particular attention paid to the magic clusters with N=2, 8, and 20. The interacting valence electrons are assumed to move in the Coulomb field of the jellium core. The numerical work is carried out by the nuclear-structure code oxbash modified to handle LS coupling. The many-particle bases are constructed of harmonic-oscillator single-particle states extending over 11 major shells and, alternatively, of single-particle states generated by the local-spin-density approximation (LSDA). The calculated quantities include ground- and excited state energies, ionizati…
Second generation Car-Parrinello molecular dynamics
2014
Computer simulation methods, such as Monte Carlo or molecular dynamics, are very powerful theoretical techniques to provide detailed and essentially exact informations on rather complex classical many-body problems. With the advent of ab initio molecular dynamics (AIMD), where finite-temperature dynamical trajectories are generated using interatomic forces which are calculated on the fly using accurate electronic structure calculations, the scope of computational research has been greatly extended. This review is intended to outline the basic principles as well as being a survey of the field. Beginning with the derivation of Born–Oppenheimer molecular dynamics, the Car–Parrinello method and…
Imaging Surface Plasmons
2012
Controlling surface plasmons is at the heart of plasmonics. Advances in this field are to a large extent triggered by our ability to visualize surface plasmons in their different forms. In this chapter, we provide a review of the different techniques capable of imaging and visualizing surface plasmons. We have divided these techniques in three distinct families: proximal probe techniques, far-field microscopies, and electron imaging. We review here their principal characteristics, advantages, and limitations and illustrate the discussion with images taken from the literature.
Core Polarizabilities in Metals
1982
Linear response formalism within the density-functional scheme is applied in a calculation of core polarizabilities in simple metals. While the core polarizability changes relatively little (around 10%) from its free-ion value in the alkalis, Mg and Al, large increases are found for metals like Ga, Cd, In, and Sn with full d-shells. Low-frequency values for the dynamic polarizability are also obtained.
Nonstatistical fragmentation of large molecules
2014
International audience; We present experimental evidence for the dominance of prompt single-atom knockout in fragmenting collisions between large polycyclic aromatic hydrocarbon cations and He atoms at center-of-mass energies close to 100 eV. Such nonstatistical processes are shown to give highly reactive fragments. We argue that nonstatistical fragmentation is dominant for any sufficiently large molecular system under similar conditions.
Model-free determination of dissociation energies of polyatomic systems.
2001
We describe and apply a new procedure that allows a direct determination of dissociation energies of polyatomic systems (clusters, fullerenes, polymers, and other molecules) without any modeling of the systems under investigation. As an example, we have determined the dissociation energies of a series of gold clusters Au(+)n. A comparison with values obtained from statistical models of unimolecular dissociation shows that these models significantly fail to describe the data. In contrast, the new method yields values which are an order of magnitude more accurate, thus allowing one to experimentally set benchmarks for any theory which attempts to describe activated processes.
GW quasiparticle energies of atoms in strong magnetic fields
2019
Quasiparticle energies of the atoms H–Ne have been computed in the GW approximation in the presence of strong magnetic fields with field strengths varying from 0 to 0.25 atomic units (0.25 B 0 =0.25 ℏe −1 a −2 0 ≈58 763 0.25 B0=0.25 ℏe−1a0−2≈58 763 T). The GW quasiparticle energies are compared with equation-of-motion ionization-potential (EOM-IP) coupled-cluster singles-and-doubles (CCSD) calculations of the first ionization energies. The best results are obtained with the evGW@PBE0 method, which agrees with the EOM-IP-CCSD model to within about 0.20 eV. Ionization potentials have been calculated for all atoms in the series, representing the first systematic study of ionization potentials …
Evolutionary stellar population synthesis with MILES – II. Scaled-solar and α-enhanced models
2015
This article has been accepted for publication in Monthly Notices of the Royal Astronomical Society ©: 2015 The Authors. Published by Oxford University Press on behalf of the Royal Astronomical Society. All rights reserved
On the convergence of perturbative coupled cluster triples expansions:Error cancellations in the CCSD(T) model and the importance of amplitude relaxa…
2015
Recently, we proposed a novel Lagrangian-based perturbation series-the CCSD(T-n) series-which systematically corrects the coupled cluster singles and doubles (CCSD) energy in orders of the Møller-Plesset fluctuation potential for effects due to triple excitations. In the present study, we report numerical results for the CCSD(T-n) series up through fourth order which show the predicted convergence trend throughout the series towards the energy of its target, the coupled cluster singles, doubles, and triples (CCSDT) model. Since effects due to the relaxation of the CCSD singles and doubles amplitudes enter the CCSD(T-n) series at fourth order (the CCSD(T-4) model), we are able to separate th…