Search results for "quantum dynamics"

Quantum Computing Experiments with Cold Trapped Ions

2016

Levy flights and nonlocal quantum dynamics

2013

We develop a fully fledged theory of quantum dynamical patterns of behavior that are nonlocally induced. To this end we generalize the standard Laplacian-based framework of the Schr\"{o}dinger picture quantum evolution to that employing nonlocal (pseudodifferential) operators. Special attention is paid to the Salpeter (here, $m\geq 0$) quasirelativistic equation and the evolution of various wave packets, in particular to their radial expansion in 3D. Foldy's synthesis of "covariant particle equations" is extended to encompass free Maxwell theory, which however is devoid of any "particle" content. Links with the photon wave mechanics are explored.

Many-Body Quantum Dynamics from the Density

2013

We present a local control scheme to construct the external potential v that, for a given initial state, produces a prescribed time-dependent density in an interacting quantum many-body system. This numerical method is efficient and stable even for large and rapid density variations irrespective of the initial state and the interactions. It can at the same time be used to answer fundamental v-representability questions in density functional theory. In particular, in the absence of interactions, it allows us to construct the exact time-dependent Kohn-Sham potential for arbitrary initial states. We illustrate the method in a correlated one-dimensional two-electron system with different intera…

Unitary time-dependent superconvergent technique for pulse-driven quantum dynamics

2003

We present a superconvergent Kolmogorov-Arnold-Moser type of perturbation theory for time-dependent Hamiltonians. It is strictly unitary upon truncation at an arbitrary order and not restricted to periodic or quasiperiodic Hamiltonians. Moreover, for pulse-driven systems we construct explicitly the KAM transformations involved in the iterative procedure. The technique is illustrated on a two-level model perturbed by a pulsed interaction for which we obtain convergence all the way from the sudden regime to the opposite adiabatic regime.

A quantum dynamics study of the benzopyran ring opening guided by laser pulses

2014

Abstract The ring-opening photoisomerization of benzopyran, which occurs via a photochemical route involving a conical intersection, has been studied with quantum dynamics calculations using the multi-configuration time-dependent Hartree method (MCTDH). We introduce a mechanistic strategy to control the conversion of benzopyran to merocyanine with laser pulses. We use a six-dimensional model developed in a previous work for the potential energy surfaces (PES) based on an extension of the vibronic-coupling Hamiltonian model (diabatization method by ansatz), which depends on the most active degrees of freedom. The main objective of these quantum dynamics simulations is to provide a set of str…

Density-potential mappings in quantum dynamics

2012

In a recent letter [Europhys. Lett. 95, 13001 (2011)] the question of whether the density of a time-dependent quantum system determines its external potential was reformulated as a fixed point problem. This idea was used to generalize the existence and uniqueness theorems underlying time-dependent density functional theory. In this work we extend this proof to allow for more general norms and provide a numerical implementation of the fixed-point iteration scheme. We focus on the one-dimensional case as it allows for a more in-depth analysis using singular Sturm-Liouville theory and at the same time provides an easy visualization of the numerical applications in space and time. We give an ex…

A comparative account of quantum dynamics of the H+ + H2 reaction at low temperature on two different potential energy surfaces

2014

Rotationally resolved reaction probabilities, integral cross sections, and rate constant for the H+ + H2 (v = 0, j = 0 or 1) → H2 (v′ = 0, j′) + H + reaction are calculated using a time-independent quantum mechanical method and the potential energy surface of Kamisaka et al. [J. Chem. Phys.116, 654 (2002)] (say KBNN PES). All partial wave contributions of the total angular momentum, J, are included to obtain converged cross sections at low collision energies and rate constants at low temperatures. In order to test the accuracy of the KBNN PES, the results obtained here are compared with those obtained in our earlier work [P. Honvault et al. , Phys. Rev. Lett.107, 023201 (2011)] using the ac…

The influence of the quantum nature of nuclei in high harmonic generation from H+2-like molecular ions

2013

We study the full quantum dynamics of a simple molecular ion driven by an intense laser field. In particular we show that the quantum nature of the nuclear dynamics affects the emitted high harmonic generation (HHG) spectra, strongly reshaping the plateau region. In fact, it is evident that the characteristic flat trend is transformed into a descending trend, with the lower harmonics being two orders of magnitude more intense than the higher harmonics. We show that this effect is more pronounced in the lighter isotopic species of H2+ molecular ions and we also demonstrate that in this case the contribution to HHG from the antibonding electronic energetic surface is of the same order of magn…

The role of the low-lying dark np* states in the photophysics of pyrazine: a quantum dynamics study

2014

The excited state dynamics of pyrazine has attracted considerable attention in the last three decades. It has long been recognized that after UV excitation, the dynamics of the molecule is impacted by strong non-adiabatic effects due to the existence of a conical intersection between the B2u(ππ*) and B3u(nπ*) electronic states. However, a recent study based on trajectory surface hopping dynamics simulations suggested the participation of the Au(nπ*) and B2g(nπ*) low-lying dark electronic states in the ultrafast radiationless decay of the molecule after excitation to the B2u(ππ*) state. The purpose of this work was to pursue the investigation of the role of the Au(nπ*) and B2g(nπ*) states in…

Enabling quantum non-Markovian dynamics by injection of classical colored noise

2017

The non-Markovian nature of quantum systems recently turned to be a key subject for investigations on open quantum system dynamics. Many studies, from its theoretical grounding to its usefulness as a resource for quantum information processing and experimental demonstrations, have been reported in the literature. Typically, in these studies, a structured reservoir is required to make non-Markovian dynamics emerge. Here, we investigate the dynamics of a qubit interacting with a bosonic bath and under the injection of a classical stochastic colored noise. A canonical Lindblad-like master equation for the system is derived by using the stochastic wave function formalism. Then, the non-Markovia…