Combined R-matrix eigenstate basis set and finite-difference propagation method for the time-dependent Schrodinger equation: The one-electron case

In this work we present the theoretical framework for the solution of the time-dependent Schrödinger equation (TDSE) of atomic and molecular systems under strong electromagnetic fields with the configuration space of the electron’s coordinates separated over two regions; that is, regions I and II. In region I the solution of the TDSE is obtained by an R-matrix basis set representation of the time-dependent wave function. In region II a grid representation of the wave function is considered and propagation in space and time is obtained through the finite-difference method. With this, a combination of basis set and grid methods is put forward for tackling multiregion time-dependent problems. In both regions, a high-order explicit scheme is employed for the time propagation. While, in a purely hydrogenic system no approximation is involved due to this separation, in multielectron systems the validity and the usefulness of the present method relies on the basic assumption of R-matrix theory, namely, that beyond a certain distance (encompassing region I) a single ejected electron is distinguishable from the other electrons of the multielectron system and evolves there (region II) effectively as a one-electron system. The method is developed in detail for single active electron systems and applied to the exemplar case of the hydrogen atom in an intense laser field.

On the solutions of the position-dependent effective mass Schrodinger equation of a nonlinear oscillator related with the isotonic oscillator

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Dynamics of spin-dependent tunneling through a semiconductor double-barrier structure

The dynamics of spin-dependent tunneling through a nonmagnetic semiconductor double-barrier structure is studied including the k(3) Dresselhaus spin orbit coupling is solved by the time-dependent Schrodinger equation with a developed method for the finite-difference relaxation. The resonant peak and quasibound level lifetime are determined by the in-plane wave vector and the applied electric field. The buildup time and decay lifetime of resonant probability amplitude are different for the spin-down and spin-up electrons due to the Dresselhaus spin-orbit coupling. Further investigation shows that the steady spin-polarization in both the well and collector regions has been obtained in the time domain. (C) 2007 American Institute of Physics.

A discrete time-dependent method for metastable atoms and molecules in intense fields

The full-dimensional time-dependent Schrodinger equation for the electronic dynamics of single-electron systems in intense external fields is solved directly using a discrete method. Our approach combines the finite-difference and Lagrange mesh methods. The method is applied to calculate the quasienergies and ionization probabilities of atomic and molecular systems in intense static and dynamic electric fields. The gauge invariance and accuracy of the method is established. Applications to multiphoton ionization of positronium, the hydrogen atom and the hydrogen molecular ion are presented. At very high laser intensity, above the saturation threshold, we extend the method using a scaling technique to estimate the quasienergies of metastable states of the hydrogen molecular ion. The results are in good agreement with recent experiments. (C) 2004 American Institute of Physics.

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states

The solution of the time-dependent Schrodinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3600397]

SOLVING THE INHOMOGENEOUS SCHRODINGER-EQUATION ON A BIDIRECTIONAL PIPELINE OF TRANSPUTERS

In this paper we describe the design of a parallel solution of the inhomogeneous Schrodinger equation, which arises in the construction of continuum orbitals in the R-matrix theory of atomic continuum processes. A prototype system is described which has been programmed in occam2 and implemented on a bi-directional pipeline of transputers. Some timing results for the prototype system are presented, and the development of a full production system is discussed.

Modeling relativistic soliton interactions in overdense plasmas: A perturbed nonlinear Schrodinger equation framework

We investigate the dynamics of localized solutions of the relativistic cold-fluid plasma model in the small but finite amplitude limit, for slightly overcritical plasma density. Adopting a multiple scale analysis, we derive a perturbed nonlinear Schrodinger equation that describes the evolution of the envelope of circularly polarized electromagnetic field. Retaining terms up to fifth order in the small perturbation parameter, we derive a self-consistent framework for the description of the plasma response in the presence of localized electromagnetic field. The formalism is applied to standing electromagnetic soliton interactions and the results are validated by simulations of the full cold-fluid model. To lowest order, a cubic nonlinear Schrodinger equation with a focusing nonlinearity is recovered. Classical quasiparticle theory is used to obtain analytical estimates for the collision time and minimum distance of approach between solitons. For larger soliton amplitudes the inclusion of the fifth-order terms is essential for a qualitatively correct description of soliton interactions. The defocusing quintic nonlinearity leads to inelastic soliton collisions, while bound states of solitons do not persist under perturbations in the initial phase or amplitude

Nonlinear Schrodinger equation with chaotic, random, and nonperiodic nonlinearity

In this Letter we deal with a nonlinear Schrodinger equation with chaotic, random, and nonperiodic cubic nonlinearity. Our goal is to study the soliton evolution, with the strength of the nonlinearity perturbed in the space and time coordinates and to check its robustness under these conditions. Here we show that the chaotic perturbation is more effective in destroying the soliton behavior, when compared with random or nonperiodic perturbation. For a real system, the perturbation can be related to, e.g., impurities in crystalline structures, or coupling to a thermal reservoir which, on the average, enhances the nonlinearity. We also discuss the relevance of such random perturbations to the dynamics of Bose-Einstein condensates and their collective excitations and transport. (C) 2010 Elsevier B.V. All rights reserved.

Energy-dependent point interaction: Self-adjointness

Recently, we constructed an energy-dependent point interaction (EDPI) in its most general form in one-dimensional quantum mechanics. In this paper, we show that stationary solutions of the Schrodinger equation with the EDPI form a complete set. Then any nonstationary solution of the time-dependent Schrodinger equation can be expressed as a linear combination of stationary solutions. This, however, does not necessarily mean that the EDPI is self-adjoint and the time-development of the nonstationary state is unitary. The EDPI is self-adjoint provided that the stationary solutions are all orthogonal to one another. We illustrate situations in which this orthogonality condition is not satisfied.

Finite-well potential in the 3D nonlinear Schrodinger equation: application to Bose-Einstein condensation

Using variational and numerical solutions we show that stationary negative-energy localized (normalizable) bound states can appear in the three-dimensional nonlinear Schrodinger equation with a finite square-well potential for a range of nonlinearity parameters. Below a critical attractive nonlinearity, the system becomes unstable and experiences collapse. Above a limiting repulsive nonlinearity, the system becomes highly repulsive and cannot be bound. The system also allows nonnormalizable states of infinite norm at positive energies in the continuum. The normalizable negative-energy bound states could be created in BECs and studied in the laboratory with present knowhow.

Nonlinear Schrodinger equation with power-law confining potential

Critical limits of a stationary nonlinear three-dimensional Schrodinger equation with confining power-law potentials (similar to r(alpha)) are obtained using spherical symmetry. When the nonlinearity is given by an attractive two-body interaction (negative cubic term), it is shown how the maximum number of particles N-c in the trap increases as alpha decreases. With a negative cubic and positive quintic terms we study a first order phase transition, that occurs if the strength g(3) of the quintic term is less than a critical value g(3c). At the phase transition, the behavior of g(3c) with respect to alpha is given by g(3c)similar to 0.0036+0.0251/alpha+0.0088/alpha(2).

Stability analysis of the D-dimensional nonlinear Schrodinger equation with trap and two- and three-body interactions

Considering the static solutions of the D-dimensional nonlinear Schrodinger equation with trap and attractive two-body interactions, the existence of stable solutions is limited to a maximum critical number of particles, when D greater than or equal to 2. In case D = 2, we compare the variational approach with the exact numerical calculations. We show that, the addition of a positive three-body interaction allows stable solutions beyond the critical number. In this case, we also introduce a dynamical analysis of the conditions for the collapse. (C) 2000 Published by Elsevier B.V. B.V. All rights reserved.

Asymptotic soliton train solutions of the defocusing nonlinear Schrodinger equation

Asymptotic behavior of initially large and smooth pulses is investigated at two typical stages of their evolution governed by the defocusing nonlinear Schrodinger equation. At first, wave breaking phenomenon is studied in the limit of small dispersion. A solution of the Whitham modulational equations is found for the case of dissipationless shock wave arising after the wave breaking point. Then, asymptotic soliton trains arising eventually from a large and smooth initial pulse are studied by means of a semiclassical method. The parameter varying along the soliton train is calculated from the generalized Bohr-Sommerfeld quantization rule, so that the distribution of eigenvalues depends on two functions-intensity rho(0)(x) of the initial pulse and its initial chirp v(0)(x). The influence of the initial chirp on the asymptotic state is investigated. Excellent agreement of the numerical solution of the defocusing NLS equation with predictions of the asymptotic theory is found.

Nonlinear Schrodinger equation for a superfluid Fermi gas in the BCS-BEC crossover

We introduce a quasianalytic nonlinear Schrodinger equation with beyond mean-field corrections to describe the dynamics of a zero-temperature dilute superfluid Fermi gas in the crossover from the weak-coupling Bardeen-Cooper-Schrieffer (BCS) regime, where k(F)parallel to a parallel to << 1 with a the s-wave scattering length and k(F) the Fermi momentum, through the unitarity limit k(F)a ->+/-infinity to the Bose-Einstein condensation (BEC) regime where k(F)a > 0. The energy of our model is parametrized using the known asymptotic behavior in the BCS, BEC, and the unitarity limits and is in excellent agreement with accurate Green's-function Monte Carlo calculations. The model generates good results for frequencies of collective breathing oscillations of a trapped Fermi superfluid.