Search results for "Tonian"
showing 10 items of 802 documents
Magnetic exchange interaction in clusters of orbitally degenerate ions. II. Application of the irreducible tensor operator technique
2001
Abstract The irreducible tensor operator technique in R3 group is applied to the problem of kinetic exchange between transition metal ions possessing orbitally degenerate ground states in the local octahedral surrounding. Along with the effective exchange Hamiltonian, the related interactions (low-symmetry crystal field terms, Coulomb interaction between unfilled electronic shells, spin–orbit coupling and Zeeman interaction) are also taken into account within a unified computational scheme. Extension of this approach to high-nuclearity systems consisting of transition metal ions in the orbital triplet ground states is also demonstrated. As illustrative examples, the corner-shared D4h dimers…
Numerical Evidences of Polarization Switching in PMN Type Relaxor Ferroelectrics
2011
We present a conceptual and computational framework for chemically ordered Pb(Mg 1/3 Nb 2/3 O 3) (PMN) type supercells violating disorder of the host lattice. The effective Hamiltonian is specified by invariance under permutations of supercells and by the dipole-dipole interaction supporting both local nonzero and zero mean polarization of the structure. Statistics treated in canonical ensemble within the mean field approach reveals emergence of polar nanoregions as supported by interplay between the (random) initial state polarization of supercells and their interactions increased at cooling.
Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titaniu…
2017
We combine internally contracted multireference coupled cluster theory with a four-component treatment of scalar-relativistic effects based on the spin-free Dirac–Coulomb Hamiltonian. This strategy allows for a rigorous treatment of static and dynamic correlation as well as scalar-relativistic effects, which makes it viable to describe molecules containing heavy transition elements. The use of a spin-free formalism limits the impact of the four-component treatment on the computational cost to the non-rate-determining steps of the calculations. We apply the newly developed method to the lowest singlet and triplet states of the monoxides of titanium, zirconium, and hafnium and show how the in…
INSTABILITY OF HAMILTONIAN SYSTEMS IN THE SENSE OF CHIRIKOV AND BIFURCATION IN A NON LINEAR EVOLUTION PROBLEM EMANATING FROM PHYSICS
2004
We prove the existence of a minimal geometrico-dynamical condition to create hyperbolicity in section in the vicinity of a transversal homoclinic partially hyperbolic torus in a near integrable Hamiltonian system with three degrees of freedom. We deduce in this context a generalization of the Easton's theorem of symbolic dynamics. Then we give the optimal estimation of the Arnold diffusion time along a transition chain in the initially hyperbolic Hamiltonian systems with three degrees of freedom with a surrounding chain of hyperbolic periodic orbits .In a second part, we describe geometrically a mechanism of diffusion studied by Chirikov in a near integrable Hamiltonian system with three de…
Riemannian metric of the averaged energy minimization problem in orbital transfer with low thrust
2007
Abstract This article deals with the optimal transfer of a satellite between Keplerian orbits using low propulsion and is based on preliminary results of Epenoy et al. (1997) where the optimal trajectories of the energy minimization problem are approximated using averaging techniques. The averaged Hamiltonian system is explicitly computed. It is related to a Riemannian problem whose distance is an approximation of the value function. The extremal curves are analyzed, proving that the system remains integrable in the coplanar case. It is also checked that the metric associated with coplanar transfers towards a circular orbit is flat. Smoothness of small Riemannian spheres ensures global opti…
Minimum fuel control of the planar circular restricted three-body problem
2012
The circular restricted three-body problem is considered to model the dynamics of an artificial body submitted to the attraction of two planets. Minimization of the fuel consumption of the spacecraft during the transfer, e.g. from the Earth to the Moon, is considered. In the light of the controllability results of Caillau and Daoud (SIAM J Control Optim, 2012), existence for this optimal control problem is discussed under simplifying assumptions. Thanks to Pontryagin maximum principle, the properties of fuel minimizing controls is detailed, revealing a bang-bang structure which is typical of L1-minimization problems. Because of the resulting non-smoothness of the Hamiltonian two-point bound…
Investigation of the vibrational dynamics of the HCN/CNH isomers through high order canonical perturbation theory
2000
International audience; Molecular vibrations of the molecule HCN/CNH are examined using a combination of a minimum energy path Hamiltonian and high order canonical perturbation theory , as suggested in a recent work [D. Sugny and M. Joyeux, J. Chem. Phys. 112, 31 (2000)]. In addition, the quantum analog of the classical CPT is presented and results obtained therefrom are compared to the classical ones. The MEP Hamiltonian is shown to provide an accurate representation of the original potential energy surface and a convenient starting point for the CPT. The CPT results are subsequently used to elucidate the molecular dynamics: It appears that the isomerization dynamics of HCN/CNH is very tri…
Polarization angle dependence of the breathing modes in confined one-dimensional dipolar bosons
2021
Probing the radial collective oscillation of a trapped quantum system is an accurate experimental tool to investigate interactions and dimensionality effects. We consider a fully polarized quasi-one dimensional dipolar quantum gas of bosonic dysprosium atoms in a parabolic trap at zero temperature. We model the dipolar gas with an effective quasi-one dimensional Hamiltonian in the single-mode approximation, and derive the equation of state using a variational approximation based on the Lieb-Liniger gas Bethe Ansatz wavefunction or perturbation theory. We calculate the breathing mode frequencies while varying polarization angles by a sum-rule approach, and find them in good agreement with re…
Sur le rôle des singularités hamiltoniennes dans les systèmes contrôlés : applications en mécanique quantique et en optique non-linéaire.
2012
This thesis has two goals: the first one is to improve the control techniques in quantum mechanics, and more specifically in NMR, by using the tools of geometric optimal control. The second one is the study of the influence of Hamiltonian singularities in controlled systems. The chapter about optimal control study three classical problems of NMR : the inversion problem, the influence of the radiation damping term, and the steady state technique. Then, we apply the geometric optimal control to the problem of the population transfert in a three levels quantum system to recover the STIRAP scheme.The two next chapters study Hamiltonian singularities. We show that they allow to control the polar…
Tensorial development of the rovibronic Hamiltonian and transition moment operators for octahedral molecules
2001
Abstract We present a development of the Hamiltonian, dipole moment and polarizability operators of octahedral XY 6 molecules in a degenerate electronic state. These rovibronic operators are written with the aid of a tensorial formalism derived from the one already used in Dijon in the case of molecules in a non-degenerate electronic state. Electronic operators are defined from the group theory properties. Transition moment operators are introduced in order to consider rovibronic transitions. Spectrum simulations are made thanks to a new version of the HTDS sofware [J. Quant. Spectrosc. Radiat. Transfer 66 (2000) 16] used for the calculation of rovibrational spectra.