Independent particle descriptions of tunneling using the many-body quantum transport approach

Currents across thin insulators are commonly taken as single electrons moving across classically forbidden regions; this independent particle picture is well-known to describe most tunneling phenomena. Examining quantum transport from a different perspective, i.e., by explicit treatment of electron-electron interactions, we evaluate different single particle approximations with specific application to tunneling in metal-molecule-metal junctions. We find maximizing the overlap of a Slater determinant composed of single-particle states to the many-body current-carrying state is more important than energy minimization for defining single-particle approximations in a system with open boundary conditions. Thus the most suitable single particle effective potential is not one commonly in use by electronic structure methods, such as the Hartree-Fock or Kohn-Sham approximations.

Accurate and efficient non-adiabatic quantum molecular dynamics approach for laser-matter interactions

A non-adiabatic quantum molecular dynamics approach for treating the interaction of matter with intense, short-duration laser pulses is developed. This approach, which is parallelized to run on massively-parallel supercomputers, is shown to be both accurate and efficient. Illustrative results are presented for harmonic generation occurring in diatomic molecules using linearly polarized laser pulses.

Power dissipation in nanoscale conductors: classical, semi-classical and quantum dynamics

Modelling Joule heating is a difficult problem because of the need to introduce correct correlations between the motions of the ions and the electrons. In this paper we analyse three different models of current induced heating (a purely classical model, a fully quantum model and a hybrid model in which the electrons are treated quantum mechanically and the atoms are treated classically). We find that all three models allow for both heating and cooling processes in the presence of a current, and furthermore the purely classical and purely quantum models show remarkable agreement in the limit of high biases. However, the hybrid model in the Ehrenfest approximation tends to suppress heating. Analysis of the equations of motion reveals that this is a consequence of two things: the electrons are being treated as a continuous fluid and the atoms cannot undergo quantum fluctuations. A means for correcting this is suggested.

Non-linear conductance of disordered quantum wires

The self-consistent electron potential in a current-carrying disordered quantum wire is spatially inhomogeneous due to the formation of resistivity dipoles across scattering centres. In this paper it is argued that these inhomogeneities in the potential result in a suppression of the differential conductance of such a wire at finite applied voltage. A semi-classical argument allows this suppression, quadratic in the voltage, to be related directly to the amount of intrinsic defect scattering in the wire. This result is then tested against numerical calculations.

Nature of quantum measurement for quantities not represented by Hermitian operators

In the case of a simple quantum system, we investigate the possibility of defining meaningful probabilities for a quantity that cannot be represented by a Hermitian operator. We find that the consistent-histories approach, recently applied to the case of quantum traversal time [N. Yamada, Phys. Rev. Lett. 83, 3350 (1999)], does not provide a suitable criterion and we dispute Yamada's claim of finding a simple solution to the tunneling-time problem. Rather, we define the probabilities for certain types of generally nonorthogonal decomposition of the system's quantum state. These relate to the interaction between the system and its environment, can be observed in a generalized von Neumann measurement, and are consistent with a particular class of positive-operator-valued measures.

Observing time-dependent vibrational quantum dynamics in deuterium hydride molecular ions

Few-cycle laser pulses are used to "pump and probe" image the vibrational wavepacket dynamics of a HD+ molecular ion. The quantum dephasing and revival structure of the wavepacket are mapped experimentally with time-resolved photodissociation imaging. The motion of the molecule is simulated using a quantum-mechanical model predicting the observed structure. The coherence of the wavepacket is controlled by varying the duration of the intense laser pulses. By means of a Fourier transform analysis both the periodicity and relative population of the vibrational states of the excited molecular ion have been characterized.

Dynamical simulation of inelastic quantum transport

A method for correlated quantum electron-ion dynamics is combined with a method for electronic open boundaries to simulate in real time the heating, and eventual equilibration at an elevated vibrational energy, of a quantum ion under current flow in an atomic wire, together with the response of the current to the ionic heating. The method can also be used to extract inelastic current voltage corrections under steady-state conditions. However, in its present form the open-boundary method contains an approximation that limits the resolution of current-voltage features. The results of the simulations are tested against analytical results from scattering theory. Directions for the improvement of the method are summarized at the end.

Ultrafast coherent control and quantum encoding of molecular vibrations in D2+ using intense laser pulses

Intense, few-femtosecond pulse technology has enabled studies of the fastest vibrational relaxation processes. The hydrogen group vibrations can be imaged and manipulated using intense infrared pulses. Through numerical simulation, we demonstrate an example of ultrafast coherent control that could be effected with current experimental facilities, and observed using high-resolution time-of-flight spectroscopy. The proposal is a pump-probe-type technique to manipulate the D2+ ion with ultrashort pulse sequences. The simulations presented show that vibrational selection can be achieved through pulse delay. We find that the vibrational system can be purified to a two-level system thus realizing a vibrational qubit. A novel scheme for the selective transfer of population between these two levels, based on a Raman process and conditioned upon the delay time of a second control-pulse is outlined, and may enable quantum encoding with this system.

Imaging quantum vibrations on an ultrashort timescale: the deuterium molecular ion

The vibrational wavepacket revival of a basic quantum system is demonstrated experimentally. Using few-cycle laser pulse technology, pump and probe imaging of the vibrational motion of D+2 molecules is conducted, and together with a quantum-mechanical simulation of the excited wavepacket motion, the vibrational revival phenomenon has been characterised. The simulation shows good correlation with the temporal motion and structural features obtained from the data, relaying fundamental information on this diatomic system.

Quantum revivals in ultrashort intense field dissociation of molecular ions

Ultrashort (<15 fs) high intensity (1014-1016 W cm-2) laser pulses have provided novel methods for investigation of the dynamics of simple molecular ions such as H2+ and D2+. In this paper we report on simulations carried out for the D2+ molecular ion, within the Born- Oppenheimer and two-state approximations. These simulations allow one to investigate the dissociation dynamics of the D2+ molecular ion when subjected to such ultrashort, intense laser pulses. In particular, these simulations are compared to the results from recent pump-probe experiments, in which, the nuclear vibrational motion of D2+ has been imaged. Simulations suggest that the nature of the dissociation process, be it 1- or 2-photon, may be influenced by the tuning of the pump-probe delay time.

Parametric study of nonlinear electrostatic waves in two-dimensional quantum dusty plasmas

The nonlinear properties of two-dimensional cylindrical quantum dust-ion-acoustic (QDIA) and quantum dust-acoustic (QDA) waves are studied in a collisionless, unmagnetized and dense (quantum) dusty plasma. For this purpose, the reductive perturbation technique is employed to the quantum hydrodynamical equations and the Poisson equation, obtaining the cylindrical Kadomtsev–Petviashvili (CKP) equations. The effects of quantum diffraction, as well as quantum statistical and geometric effects on the profiles of QDIA and QDA solitary waves are examined. It is found that the amplitudes and widths of the nonplanar QDIA and QDA waves are significantly affected by the quantum electron tunneling effect. The addition of a dust component to a quantum plasma is seen to affect the propagation characteristics of localized QDIA excitations. In the case of low-frequency QDA waves, this effect is even stronger, since the actual form of the potential solitary waves, in fact, depends on the dust charge polarity (positive/negative) itself (allowing for positive/negative potential forms, respectively). The relevance of the present investigation to metallic nanostructures is highlighted.

One-way quantum computing in a decoherence-free subspace

We introduce a novel scheme for one-way quantum computing (QC) based on the use of information encoded qubits in an effective cluster state resource. With the correct encoding structure, we show that it is possible to protect the entangled resource from phase damping decoherence, where the effective cluster state can be described as residing in a decoherence-free subspace (DFS) of its supporting quantum system. One-way QC then requires either single or two-qubit adaptive measurements. As an example where this proposal can be realized, we describe an optical lattice set-up where the scheme provides robust quantum information processing. We also outline how one can adapt the model to provide protection from other types of decoherence.

Nested entangled states for distributed quantum channels

We find a coupling-strength configuration for a linear chain of N spins which gives rise to simultaneous multiple Bell states. We suggest a way such an interesting entanglement pattern can be used in order to distribute maximally entangled channels to remote locations and generate multipartite entanglement with a minimum-control approach. Our proposal thus provides a way to achieve the core resources in distributed information processing. The schemes we describe can be efficiently tested in chains of coupled cavities interacting with three-level atoms.