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

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

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

Preferences for the selection of unique tRNA primers revealed from analysis of HIV-1 replication in peripheral blood mononuclear cells

BACKGROUND: All human immunodeficiency virus (HIV-1) uses a host tRNA(Lys,3 )as the primer for reverse transcription. The tRNA(Lys,3 )is bound to a region on the HIV-1 genome, the primer-binding site (PBS), that is complementary to the 18 terminal nucleotides of tRNA(Lys,3). How HIV-1 selects the tRNA from the intracellular milieu is unresolved. RESULTS: HIV-1 tRNA primer selection has been investigated using viruses in which the primer-binding site (PBS) and a sequence within U5 were altered so as to be complementary to tRNA(Met), tRNA(Pro )or tRNA(Ile). Analysis of the replication of these viruses in human peripheral blood mononuclear cells (PBMC) revealed preferences for the selection of certain tRNAs. HIV-1 with the PBS altered to be complementary to tRNA(Met), with and without the additional mutation in U5 to be complementary to the anticodon of tRNA(Met), stably maintains the PBS complementary to tRNA(Met )following extended in vitro culture in PBMC. In contrast, viruses with either the PBS or PBS and U5 mutated to be complementary to tRNA(Ile )were unstable during in vitro replication in PBMC and reverted to utilize tRNA(Lys,3). Viruses with the PBS altered to be complementary to tRNA(Pro )replicated in PBMC but reverted to use tRNA(Lys,3); viruses with mutations in both the U5 and PBS complementary to tRNA(Pro )maintained this PBS, yet replicated poorly in PBMC. CONCLUSION: The results of these studies demonstrate that HIV-1 has preferences for selection of certain tRNAs for high-level replication in PBMC

Beable trajectories for revealing quantum control mechanisms

The dynamics induced while controlling quantum systems by optimally shaped laser pulses have often been difficult to understand in detail. A method is presented for quantifying the importance of specific sequences of quantum transitions involved in the control process. The method is based on a ``beable'' formulation of quantum mechanics due to John Bell that rigorously maps the quantum evolution onto an ensemble of stochastic trajectories over a classical state space. Detailed mechanism identification is illustrated with a model 7-level system. A general procedure is presented to extract mechanism information directly from closed-loop control experiments. Application to simulated experimental data for the model system proves robust with up to 25% noise.Comment: Latex, 20 pages, 13 figure