Search results for "Tonian"
showing 10 items of 802 documents
Ab initio quasi-relativistic calculations on angular momentum and magnetic couplings of molecular electronic states.
2002
Abstract We formulate an ab initio method of quasirelativistic calculations on angular momentum and magnetic transition matrix elements between adiabatic electronic states of molecules. Our approach is based on the construction of a state-selective effective Hamiltonian and transition density matrices by means of the multireference many-body perturbation theory. Pilot applications to the evaluation of B 0 + u → B ″1 u predissociation matrix elements in I 2 and interactions in the B 0 + u ∼ B 1 u complex of Te 2 are reported.
Melnikov functions and Bautin ideal
2001
The computation of the number of limit cycles which appear in an analytic unfolding of planar vector fields is related to the decomposition of the displacement function of this unfolding in an ideal of functions in the parameter space, called the Ideal of Bautin. On the other hand, the asymptotic of the displacement function, for 1-parameter unfoldings of hamiltonian vector fields is given by Melnikov functions which are defined as the coefficients of Taylor expansion in the parameter. It is interesting to compare these two notions and to study if the general estimations of the number of limit cycles in terms of the Bautin ideal could be reduced to the computations of Melnikov functions for…
Multiple periodic solutions for Hamiltonian systems with not coercive potential
2010
Under an appropriate oscillating behavior of the nonlinear term, the existence of infinitely many periodic solutions for a class of second order Hamiltonian systems is established. Moreover, the existence of two non-trivial periodic solutions for Hamiltonian systems with not coercive potential is obtained, and the existence of three periodic solutions for Hamiltonian systems with coercive potential is pointed out. The approach is based on critical point theorems. © 2009 Elsevier Inc. All rights reserved.
Experimental modeling of viscous inclusions in a circular high-strain shear rig: Implications for the interpretation of shape fabrics and deformed en…
2002
[1] Deformation experiments with initially spherical and prolate viscous inclusions suspended in a viscous Newtonian matrix in a circular high strain annular shear rig provide insights on the shape development of inclusions in high strain shear zones during progressive deformation. Inclusions with a specific viscosity ratio with respect to the matrix material show distinct types of three-dimensional shape development. For instance, at a high viscosity ratio between matrix and inclusion a pulsating ellipsoid develops, which both continuously rotates and changes its shape from a sphere to an ellipsoid and back to a sphere. The experiments show that the shape of an inclusion that has a viscosi…
Long-range interactions and the sign of natural amplitudes in two-electron systems
2013
In singlet two-electron systems the natural occupation numbers of the one-particle reduced density matrix are given as squares of the natural amplitudes which are defined as the expansion coefficients of the two-electron wave function in a natural orbital basis. In this work we relate the sign of the natural amplitudes to the nature of the two-body interaction. We show that long-range Coulomb-type interactions are responsible for the appearance of positive amplitudes and give both analytical and numerical examples that illustrate how the long-distance structure of the wave function affects these amplitudes. We further demonstrate that the amplitudes show an avoided crossing behavior as func…
Many-body Green's function theory of electrons and nuclei beyond the Born-Oppenheimer approximation
2020
The method of many-body Green's functions is developed for arbitrary systems of electrons and nuclei starting from the full (beyond Born-Oppenheimer) Hamiltonian of Coulomb interactions and kinetic energies. The theory presented here resolves the problems arising from the translational and rotational invariance of this Hamiltonian that afflict the existing many-body Green's function theories. We derive a coupled set of exact equations for the electronic and nuclear Green's functions and provide a systematic way to approximately compute the properties of arbitrary many-body systems of electrons and nuclei beyond the Born-Oppenheimer approximation. The case of crystalline solids is discussed …
(H, ρ)-induced dynamics and the quantum game of life
2017
Abstract We propose an extended version of quantum dynamics for a certain system S , whose evolution is ruled by a Hamiltonian H, its initial conditions, and a suitable set ρ of rules, acting repeatedly on S . The resulting dynamics is not necessarily periodic or quasi-periodic, as one could imagine for conservative systems with a finite number of degrees of freedom. In fact, it may have quite different behaviors depending on the explicit forms of H, ρ as well as on the initial conditions. After a general discussion on this (H, ρ)-induced dynamics, we apply our general ideas to extend the classical game of life, and we analyze several aspects of this extension.
Topological Decompositions of the Pauli Group and their Influence on Dynamical Systems
2021
In the present paper we show that it is possible to obtain the well known Pauli group $P=\langle X,Y,Z \ | \ X^2=Y^2=Z^2=1, (YZ)^4=(ZX)^4=(XY)^4=1 \rangle $ of order $16$ as an appropriate quotient group of two distinct spaces of orbits of the three dimensional sphere $S^3$. The first of these spaces of orbits is realized via an action of the quaternion group $Q_8$ on $S^3$; the second one via an action of the cyclic group of order four $\mathbb{Z}(4)$ on $S^3$. We deduce a result of decomposition of $P$ of topological nature and then we find, in connection with the theory of pseudo-fermions, a possible physical interpretation of this decomposition.
Perturbations of symmetric elliptic Hamiltonians of degree four
2006
AbstractIn this paper four-parameter unfoldings Xλ of symmetric elliptic Hamiltonians of degree four are studied. We prove that in a compact region of the period annulus of X0 the displacement function of Xλ is sign equivalent to its principal part, which is given by a family induced by a Chebychev system; and we describe the bifurcation diagram of Xλ in a full neighborhood of the origin in the parameter space, where at most two limit cycles can exist for the corresponding systems.
Getting discriminant functions of antibacterial activity from physicochemical and topological parameters.
2001
Linear discriminant analysis has been demonstrated to be a very useful tool in the selection and design of new drugs. Up to now we have used it through the search of a topological pattern of activity. In this work our goal is to calculate a complete set of physicochemical parameters using semiempirical (quantum chemical) calculations as well as topological indices (TIs) and try to find out any discriminant function for antibacterial activity through the combined use of both types of descriptors. The physicochemical parameters, such as heat of formation, HOMO, LUMO, dipole moment, polarizability, hyperpolarizability, PM3 generated IR vibrational frequencies, etc., were calculated using PM3 H…