Exploring the binding mechanism of Guaijaverin to human serum albumin: Fluorescence spectroscopy and computational approach

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine

The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component relativistic framework using the MOLFDIR program package. The potential energy curves of all possible 23 covalent states were calculated using relativistic complete open shell configuration interaction approach. In addition, four component multireference configuration interaction with single and double excitation calculations were performed in order to infer the effects due to dynamical correlation in vertical excitations. The calculated properties are in good agreement with the available experimental data.

Quenching of para-H-2 with an ultracold antihydrogen atom (H)over-bar(1s)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Optimal laser control of molecular photoassociation along with vibrational stabilization

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

q-deformed variational study of the Lipkin-Meshkov-Glick model via coherent states

We show that the ground-state energy of the q-deformed Lipkin-Meshkov-Glick Hamiltonian can be estimated by q-deformed coherent states. We also use these coherent states to analyse qualitatively the suppression of the second order ground-state energy phase transition of this model. © 1993.

Optical properties of chromium-doped fluoroindate glasses

This work reports on the optical properties of Cr3+ ions in the pseudoternary system InF3-GdF3-GaF3. Linear properties, investigated through absorption and emission spectra, provide information on the crystal field, the frequency, and number of phonons emitted during the absorption to the 4T2 band and the emission to the 4A2 ground state, and the Fano antiresonance line shape in the vicinity of the 4A2→2E transition. A study of the nonlinear refractive index as a function of the wavelength, carried out with the Z-scan technique, provides spectroscopic data about electronic transitions starting from the excited state.

Generalized simulated annealing: Application to silicon clusters

We have compared the recently introduced generalized simulated annealing (GSA) with conventional simulated annealing (CSA). GSA was tested as a tool to obtain the ground-state geometry of molecules. We have used selected silicon clusters (Sin, n=4-7,10) as test cases. Total energies were calculated through tight-binding molecular dynamics. We have found that the replacement of Boltzmann statistics (CSA) by Tsallis's statistics (GSA) has the potential to speed up optimizations with no loss of accuracy. Next, we applied the GSA method to study the ground-state geometry of a 20-atom silicon cluster. We found an original geometry, apparently lower in energy than those previously described in the literature.

Universal aspects of Efimov states and light halo nuclei

The parametric region in the plane defined by the ratios of the energies of the subsystems and the three-body ground state, in which Efimov states can exist, is determined. We use a renormalizable model that guarantees the general validity of our results in the context of short-range interactions. The experimental data for one-and two-neutron separation energies, implies that among the halo nuclei candidates, only 20C has a possible Efimov state, with an estimated energy less than 14 KeV below the scattering threshold.

Combining genetic algorithm and simulated annealing: A molecular geometry optimization study

We introduce a new hybrid approach to determine the ground state geometry of molecular systems. Firstly, we compared the ability of genetic algorithm (GA) and simulated annealing (SA) to find the lowest energy geometry of silicon clusters with six and 10 atoms. This comparison showed that GA exhibits fast initial convergence, but its performance deteriorates as it approaches the desired global extreme. Interestingly, SA showed a complementary convergence pattern, in addition to high accuracy. Our new procedure combines selected features from GA and SA to achieve weak dependence on initial parameters, parallel search strategy, fast convergence and high accuracy. This hybrid algorithm outperforms GA and SA by one order of magnitude for small silicon clusters (Si6 and Si10). Next, we applied the hybrid method to study the geometry of a 20-atom silicon cluster. It was able to find an original geometry, apparently lower in energy than those previously described in literature. In principle, our procedure can be applied successfully to any molecular system. © 1998 Elsevier Science B.V.

Vortex lattice and matching fields for a long superconducting wire

We investigate the flux penetration patterns and matching fields of a long cylindrical wire of circular cross section in the presence of an external magnetic field. For this study we write the London theory for a long cylinder both for the mixed and Meissner states, with boundary conditions appropriate for this geometry. Using the Monte Carlo simulated annealing method, the free energy of the mixed state is minimized with respect to the vortex position and we obtain the ground state of the vortex lattice for N=3 up to 18 vortices. The free energy of the Meissner and mixed states provides expressions for the matching fields. We find that, as in the case of samples of different geometry, the finite-size effect provokes a delay on the vortex penetration and a vortex accumulation in the center of the sample. The vortex patterns obtained are in good agreement with experimental results.

Size effects in the magnetization of a superconducting wire

The size effects in the magnetization of a long cylindrical wire of circular cross section in the presence of an external magnetic field are investigated. For this study the London theory is used with boundary conditions appropriate for this geometry. Using the Monte Carlo simulated annealing method, the free energy of the mixed state is minimized with respect to the vortex positions. The ground state of the vortex lattice for n = 1 up to 18 vortices for a given radius of the cylinder is obtained. It is found that the finite size of the sample provokes a matching effect in the magnetization, as found in experiments with superconducting samples of finite size but different geometry. © 1999 American Institute of Physics.

Influence of nearest-neighbor Coulomb interactions on the phase diagram of the ferromagnetic Kondo model

The influence of a nearest-neighbor Coulomb repulsion of strength V on the properties of the ferromagnetic Kondo model is analyzed using computational techniques. The Hamiltonian studied here is defined on a chain using localized S = 1/2 spins, and one orbital per site. Special emphasis is given to the influence of the Coulomb repulsion on the regions of phase separation recently discovered in this family of models, as well as on the double-exchange-induced ferromagnetic ground state. When phase separation dominates at V= 0, the Coulomb interaction breaks the large domains of the two competing phases into small islands of one phase embedded into the other. This is in agreement with several experimental results, as discussed in the text. Vestiges of the original phase separation regime are found in the spin structure factor as incommensurate peaks, even at large values of V. In the ferromagnetic regime close to density n = 0.5, the Coulomb interaction induces tendencies to charge ordering without altering the fully polarized character of the state. This regime of charge-ordered ferromagnetism may be related with experimental observations of a similar phase by Chen and Cheong [Phys. Rev. Lett. 76, 4042 (1996)]. Our results reinforce the recently introduced notion [see, e.g., S. Yunoki et al., Phys. Rev. Lett. 80, 845 (1998)] that in realistic models for manganites analyzed with unbiased many-body techniques, the ground state properties arise from a competition between ferromagnetism and phase-separation - charge-ordering tendencies. ©1999 The American Physical Society.

Numerical study of the spherically symmetric Gross-Pitaevskii equation in two space dimensions

The Gross-Pitaevskii equation for Bose-Einstein condensation (BEC) in two space dimensions under the action of a harmonic oscillator trap potential for bosonic atoms with attractive and repulsive interparticle interactions was numerically studied by using time-dependent and time-independent approaches. In both cases, numerical difficulty appeared for large nonlinearity. Nonetheless, the solution of the time-dependent approach exhibited intrinsic oscillation with time iteration which is independent of space and time steps used in discretization.

Exact solutions of the dirac equation for modified coulombic potentials

Exact solutions are found for the Dirac equation for a combination of Lorentz scalar and vector Coulombic potentials with additional non-Coulombic parts. An appropriate linear combination of Lorentz scalar and vector non-Coulombic potentials, with the scalar part dominating, can be chosen to give exact analytic Dirac wave functions. The method works for the ground state or for the lowest orbital state with l = j - 1/2 , for any j.

Chaos in collapsing Bose-condensed gas

We reinvestigate the dynamics of the grow and collapse of Bose-Einstein condensates in a system of trapped ultracold atoms with negative scattering lengths, and found a new behavior in the long time scale evolution: the number of atoms can go far beyond the static stability limit. The condensed state is described by the solution of the time-dependent nonlinear Schrödinger equation, in a model that includes atomic feeding and three-body dissipation. Our results for the model show that, by changing the feeding parameter and when a substantial depletion of the ground-state exists, a chaotic behavior is found. We consider a criterion proposed by Deissler and Kaneko [Phys. Lett. A 119, 397 (1987)] to diagnose spatiotemporal chaos. ©2000 The American Physical Society.