989 resultados para Rigid Rotor Harmonic Oscillator Molecular Dyanamics Simultation


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The quantum statistical mechanical propagator for a harmonic oscillator with a time-dependent force constant, m omega(2)(t), has been investigated in the past and was found to have only a formal solution in terms of the solutions of certain ordinary differential equations. Such path integrals are frequently encountered in semiclassical path integral evaluations and having exact analytical expressions for such path integrals is of great interest. In a previous work, we had obtained the exact propagator for motion in an arbitrary time-dependent harmonic potential in the overdamped limit of friction using phase space path integrals in the context of Levy flights - a result that can be easily extended to Brownian motion. In this paper, we make a connection between the overdamped Brownian motion and the imaginary time propagator of quantum mechanics and thereby get yet another way to evaluate the latter exactly. We find that explicit analytic solution for the quantum statistical mechanical propagator can be written when the time-dependent force constant has the form omega(2)(t) = lambda(2)(t) - d lambda(t)/dt where lambda(t) is any arbitrary function of t and use it to evaluate path integrals which have not been evaluated previously. We also employ this method to arrive at a formal solution of the propagator for both Levy flights and Brownian subjected to a time-dependent harmonic potential in the underdamped limit of friction. (C) 2015 Elsevier B.V. All rights reserved.

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It is shown that for the screened Coulomb potential and isotropic harmonic oscillator, there exists an infinite number of closed orbits for suitable angular momentum values. At the aphelion (perihelion) points of classical orbits, an extended Runge-Lenz vector for the screened Coulomb potential and an extended quadrupole tensor for the screened isotropic harmonic oscillator are still conserved. For the screened two-dimensional (2D) Coulomb potential and isotropic harmonic oscillator, the dynamical symmetries SO3 and SU(2) are still preserved at the aphelion (perihelion) points of classical orbits, respectively. For the screened 3D Coulomb potential, the dynamical symmetry SO4 is also preserved at the aphelion (perihelion) points of classical orbits. But for the screened 3D isotropic harmonic oscillator, the dynamical symmetry SU(2) is only preserved at the aphelion (perihelion) points of classical orbits in the eigencoordinate system. For the screened Coulomb potential and isotropic harmonic oscillator, only the energy (but not angular momentum) raising and lowering operators can be constructed from a factorization of the radial Schrodinger equation.

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We address the estimation of purity for a quantum oscillator initially prepared in a displaced thermal state and probed by a suitably prepared qubit interacting with the oscillator via Jaynes-Cummings Hamiltonian without the rotating-wave approximation. We evaluate the quantum Fisher information (QFI) and show that optimal estimation of purity can be achieved by measuring the population of the qubit after a properly chosen interaction time. We also address the estimation of purity at fixed total energy and show that the corresponding precision is independent of the presence of a coherent amplitude.

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We investigate the transport of phonons between N harmonic oscillators in contact with independent thermal baths and coupled to a common oscillator, and derive an expression for the steady state heat flow between the oscillators in the weak coupling limit. We apply these results to an optomechanical array consisting of a pair of mechanical resonators coupled to a single quantized electromagnetic field mode by radiation pressure as well as to thermal baths with different temperatures. In the weak coupling limit this system is shown to be equivalent to two mutually-coupled harmonic oscillators in contact with an effective common thermal bath in addition to their independent baths. The steady state occupation numbers and heat flows are derived and discussed in various regimes of interest.

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We return to the description of the damped harmonic oscillator with an assessment of previous works, in particular the Bateman-Caldirola-Kanai model and a new model proposed by one of the authors. We argue the latter has better high energy behavior and is connected to existing open-systems approaches. (C) 2011 Elsevier B.V. All rights reserved.

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The fractional generalized Langevin equation (FGLE) is proposed to discuss the anomalous diffusive behavior of a harmonic oscillator driven by a two-parameter Mittag-Leffler noise. The solution of this FGLE is discussed by means of the Laplace transform methodology and the kernels are presented in terms of the three-parameter Mittag-Leffler functions. Recent results associated with a generalized Langevin equation are recovered.

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We solve the generalized relativistic harmonic oscillator in 1+1 dimensions, i.e., including a linear pseudoscalar potential and quadratic scalar and vector potentials which have equal or opposite signs. We consider positive and negative quadratic potentials and discuss in detail their bound-state solutions for fermions and antifermions. The main features of these bound states are the same as the ones of the generalized three-dimensional relativistic harmonic oscillator bound states. The solutions found for zero pseudoscalar potential are related to the spin and pseudospin symmetry of the Dirac equation in 3+1 dimensions. We show how the charge conjugation and gamma(5) chiral transformations relate the several spectra obtained and find that for massless particles the spin and pseudospin symmetry-related problems have the same spectrum but different spinor solutions. Finally, we establish a relation of the solutions found with single-particle states of nuclei described by relativistic mean-field theories with scalar, vector, and isoscalar tensor interactions and discuss the conditions in which one may have both nucleon and antinucleon bound states.

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A study of the reducibility of the Fock space representation of the q-deformed harmonic oscillator algebra for real and root of unity values of the deformation parameter is carried out by using the properties of the Gauss polynomials. When the deformation parameter is a root of unity, an interesting result comes out in the form of a reducibility scheme for the space representation which is based on the classification of the primitive or nonprimitive character of the deformation parameter. An application is carried out for a q-deformed harmonic oscillator Hamiltonian, to which the reducibility scheme is explicitly applied.

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This paper investigates the usefulness of the generator coordinate method (GCM) for treating the dynamics of a reaction coordinate coupled to a bath of harmonic degrees of freedom. Models for the unimolecular dissociation and isomerization process (proton transfer) are analyzed. The GCM results, presented in analytical form, provide a very good description and are compared to other methods Like the basis set method and multiconfiguration time dependent self-consistent field. (C) 1998 American Institute of Physics. [S0021-9606(98)50934-8].

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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

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The charged oscillator, defined by the Hamiltonian H = -d2/dr2+ r2 + lambda/r in the domain [0, infinity], is a particular case of the family of spiked oscillators, which does not behave as a supersingular Hamiltonian. This problem is analysed around the three regions lambda --> infinity, lambda --> 0 and lambda --> -infinity by using Rayleigh-Ritz large-order perturbative expansions. A path is found to connect the large lambda regions with the small lambda region by means of the renormalization of the series expansions in lambda. Finally, the Riccati-Pade method is used to construct an implicit expansion around lambda --> 0 which extends to very large values of Absolute value of lambda.

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We show that relativistic mean fields theories with scalar S, and vector V, quadratic radial potentials can generate a harmonic oscillator with exact pseudospin symmetry and positive energy bound states when S = -V. The eigenenergies are quite different from those of the non-relativistic harmonic oscillator. We also discuss a mechanism for perturbatively breaking this, symmetry by introducing a tensor potential. Our results shed light into the intrinsic relativistic nature of the pseudospin symmetry, which might be important in high density systems such as neutron stars.

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A perturbative study of a class of nonsingular spiked harmonic oscillators defined by the Hamiltonian H= -d2/dr2 + r2 + λ/rα in the domain [0,∞] is carried out, in the two extremes of a weak coupling and a strong coupling regimes. A path has been found to connect both expansions for α near 2. © 1991 American Institute of Physics.