Molecular Quantum Computing by an Optimal Control Algorithm for Unitary Transformations

Quantum computation is based on implementing selected unitary transformations which represent algorithms. A generalized optimal control theory is used to find the driving field that generates a prespecified unitary transformation. The approach is illustrated in the implementation of one and two qubits gates in model molecular systems.Comment: 10 pages, 2 figure

A Chebychev propagator with iterative time ordering for explicitly time-dependent Hamiltonians

A propagation method for time-dependent Schr\"odinger equations with an explicitly time-dependent Hamiltonian is developed where time ordering is achieved iteratively. The explicit time-dependence of the time-dependent Schr\"odinger equation is rewritten as an inhomogeneous term. At each step of the iteration, the resulting inhomogeneous Schr\"odinger equation is solved with the Chebychev propagation scheme presented in J. Chem. Phys. 130, 124108 (2009). The iteratively time-ordering Chebychev propagator is shown to be robust, efficient and accurate and compares very favorably to all other available propagation schemes

A numerical boundary integral equation method for elastodynamics. I

The boundary initial value problems of elastodynamics are formulated as boundary integral equations. It is shown that these integral equations may be solved by time-stepping numerical methods for the unknown boundary values. A specific numerical scheme is presented for antiplane strain problems and a numerical example is given

New, Highly Accurate Propagator for the Linear and Nonlinear Schr\"odinger Equation

A propagation method for the time dependent Schr\"odinger equation was studied leading to a general scheme of solving ode type equations. Standard space discretization of time-dependent pde's usually results in system of ode's of the form u_t -Gu = s where G is a operator (matrix) and u is a time-dependent solution vector. Highly accurate methods, based on polynomial approximation of a modified exponential evolution operator, had been developed already for this type of problems where G is a linear, time independent matrix and s is a constant vector. In this paper we will describe a new algorithm for the more general case where s is a time-dependent r.h.s vector. An iterative version of the new algorithm can be applied to the general case where G depends on t or u. Numerical results for Schr\"odinger equation with time-dependent potential and to non-linear Schr\"odinger equation will be presented.Comment: 14 page

Efficient simulation of quantum evolution using dynamical coarse-graining

A novel scheme to simulate the evolution of a restricted set of observables of a quantum system is proposed. The set comprises the spectrum-generating algebra of the Hamiltonian. The idea is to consider a certain open-system evolution, which can be interpreted as a process of weak measurement of the distinguished observables performed on the evolving system of interest. Given that the observables are "classical" and the Hamiltonian is moderately nonlinear, the open system dynamics displays a large time-scales separation between the dephasing of the observables and the decoherence of the evolving state in the basis of the generalized coherent states (GCS), associated with the spectrum-generating algebra. The time scale separation allows the unitary dynamics of the observables to be efficiently simulated by the open-system dynamics on the intermediate time-scale.The simulation employs unraveling of the corresponding master equations into pure state evolutions, governed by the stochastic nonlinear Schroedinger equantion (sNLSE). It is proved that GCS are globally stable solutions of the sNLSE, if the Hamilonian is linear in the algebra elements.Comment: The version submitted to Phys. Rev. A, 28 pages, 3 figures, comments are very welcom

Negativity as a distance from a separable state

The computable measure of the mixed-state entanglement, the negativity, is shown to admit a clear geometrical interpretation, when applied to Schmidt-correlated (SC) states: the negativity of a SC state equals a distance of the state from a pertinent separable state. As a consequence, a SC state is separable if and only if its negativity vanishes. Another remarkable consequence is that the negativity of a SC can be estimated "at a glance" on the density matrix. These results are generalized to mixtures of SC states, which emerge in certain quantum-dynamical settings.Comment: 9 pages, 1 figur

Composite absorbing potentials

The multiple scattering interferences due to the addition of several contiguous potential units are used to construct composite absorbing potentials that absorb at an arbitrary set of incident momenta or for a broad momentum interval.Comment: 9 pages, Revtex, 2 postscript figures. Accepted in Phys. Rev. Let

Photoassociation of cold atoms with chirped laser pulses: time-dependent calculations and analysis of the adiabatic transfer within a two-state model

This theoretical paper presents numerical calculations for photoassociation of ultracold cesium atoms with a chirped laser pulse and detailed analysis of the results. In contrast with earlier work, the initial state is represented by a stationary continuum wavefunction. In the chosen example, it is shown that an important population transfer is achieved to $\approx 15$ vibrational levels in the vicinity of the v=98 bound level in the external well of the $0_g^-(6s+6p_{3/2})$ potential. Such levels lie in the energy range swept by the instantaneous frequency of the pulse, thus defining a ``photoassociation window''. Levels outside this window may be significantly excited during the pulse, but no population remains there after the pulse. Finally, the population transfer to the last vibrational levels of the ground $a^3\Sigma_u^+$(6s + 6s) is significant, making stable molecules. The results are interpreted in the framework of a two state model as an adiabatic inversion mechanism, efficient only within the photoassociation window. The large value found for the photoassociation rate suggests promising applications. The present chirp has been designed in view of creating a vibrational wavepacket in the excited state which is focussing at the barrier of the double well potential.Comment: 49 pages, 9 figures, submitted to Phys. Rev.

Coherent control for the spherical symmetric box potential in short and intensive XUV laser fields

Coherent control calculations are presented for a spherically symmetric box potential for non-resonant two photon transition probabilities. With the help of a genetic algorithm (GA) the population of the excited states are maximized and minimized. The external driving field is a superposition of three intensive extreme ultraviolet (XUV) linearly polarized laser pulses with different frequencies in the femtosecond duration range. We solved the quantum mechanical problem within the dipole approximation. Our investigation clearly shows that the dynamics of the electron current has a strong correlation with the optimized and neutralizing pulse shape.Comment: 11 Pages 3 Figure