Regularized Born-Oppenheimer molecular dynamics

While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of Mead-Truhlar minimal coupling, this paper presents a new closure of the nuclear Born-Oppenheimer equation, thereby leading to a molecular dynamics scheme capturing geometric phase effects. Specifically, a semiclassical closure of the nuclear Ehrenfest dynamics is obtained through a convenient prescription for the nuclear Bohmian trajectories. The conical intersections are suitably regularized in the resulting nuclear particle motion and the associated Lorentz force involves a smoothened Berry curvature identifying a loop-dependent geometric phase. In turn, this geometric phase rapidly reaches the usual topological index as the loop expands away from the original singularity. This feature reproduces the phenomenology appearing in recent exact nonadiabatic studies, as shown explicitly in the Jahn-Teller problem for linear vibronic coupling. Likewise, a newly proposed regularization of the diagonal correction term is also shown to reproduce quite faithfully the energy surface presented in recent nonadiabatic studies.Comment: Third version with minor changes. To appear in Phys. Rev.

Adiabatically coupled systems and fractional monodromy

We present a 1-parameter family of systems with fractional monodromy and adiabatic separation of motion. We relate the presence of monodromy to a redistribution of states both in the quantum and semi-quantum spectrum. We show how the fractional monodromy arises from the non diagonal action of the dynamical symmetry of the system and manifests itself as a generic property of an important subclass of adiabatically coupled systems

Controlling Quantum Rotation With Light

Semiclassical catastrophes in the dynamics of a quantum rotor (molecule) driven by a strong time-varying field are considered. We show that for strong enough fields, a sharp peak in the rotor angular distribution can be achieved via time-domain focusing phenomenon, followed by the formation of angular rainbows and glory-like angular structures. Several scenarios leading to the enhanced angular squeezing are proposed that use specially designed and optimized sequences of pulses. The predicted effects can be observed in many processes, ranging from molecular alignment (orientation) by laser fields to heavy-ion collisions, and the squeezing of cold atoms in a pulsed optical lattice.Comment: 8 pages, Latex, 8 figures, based on the talk given at the Eighth Rochester Conference on Coherence and Quantum Optics (June 13-16, 2001). To appear in the proceedings of CQO8 (Plenum, 2002

Impact of Quantum Phase Transitions on Excited Level Dynamics

The influence of quantum phase transitions on the evolution of excited levels in the critical parameter region is discussed. The analysis is performed for 1D and 2D systems with first- and second-order ground-state transitions. Examples include the cusp and nuclear collective Hamiltonians.Comment: 6 pages, 4 figure

A semiclassical study of the Jaynes-Cummings model

We consider the Jaynes-Cummings model of a single quantum spin $s$ coupled to a harmonic oscillator in a parameter regime where the underlying classical dynamics exhibits an unstable equilibrium point. This state of the model is relevant to the physics of cold atom systems, in non-equilibrium situations obtained by fast sweeping through a Feshbach resonance. We show that in this integrable system with two degrees of freedom, for any initial condition close to the unstable point, the classical dynamics is controlled by a singularity of the focus-focus type. In particular, it displays the expected monodromy, which forbids the existence of global action-angle coordinates. Explicit calculations of the joint spectrum of conserved quantities reveal the monodromy at the quantum level, as a dislocation in the lattice of eigenvalues. We perform a detailed semi-classical analysis of the associated eigenstates. Whereas most of the levels are well described by the usual Bohr-Sommerfeld quantization rules, properly adapted to polar coordinates, we show how these rules are modified in the vicinity of the critical level. The spectral decomposition of the classically unstable state is computed, and is found to be dominated by the critical WKB states. This provides a useful tool to analyze the quantum dynamics starting from this particular state, which exhibits an aperiodic sequence of solitonic pulses with a rather well defined characteristic frequency.Comment: pdfLaTeX, 51 pages, 19 figures, references added and improved figure captions. To appear in J. Stat. Mec

WavePacket: A Matlab package for numerical quantum dynamics. II: Open quantum systems, optimal control, and model reduction

WavePacket is an open-source program package for numeric simulations in quantum dynamics. It can solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled equations can be treated, which allows, e.g., to simulate molecular quantum dynamics beyond the Born-Oppenheimer approximation. Optionally accounting for the interaction with external electric fields within the semi-classical dipole approximation, WavePacket can be used to simulate experiments involving tailored light pulses in photo-induced physics or chemistry. Being highly versatile and offering visualization of quantum dynamics 'on the fly', WavePacket is well suited for teaching or research projects in atomic, molecular and optical physics as well as in physical or theoretical chemistry. Building on the previous Part I which dealt with closed quantum systems and discrete variable representations, the present Part II focuses on the dynamics of open quantum systems, with Lindblad operators modeling dissipation and dephasing. This part also describes the WavePacket function for optimal control of quantum dynamics, building on rapid monotonically convergent iteration methods. Furthermore, two different approaches to dimension reduction implemented in WavePacket are documented here. In the first one, a balancing transformation based on the concepts of controllability and observability Gramians is used to identify states that are neither well controllable nor well observable. Those states are either truncated or averaged out. In the other approach, the H2-error for a given reduced dimensionality is minimized by H2 optimal model reduction techniques, utilizing a bilinear iterative rational Krylov algorithm

Non-adiabacity and large flucutations in a many particle Landau Zener problem

We consider the behavior of an interacting many particle system under slow external driving -- a many body generalization of the Landau-Zener paradigm. We find that a conspiracy of interactions and driving leads to physics profoundly different from that of the single particle limit: for practically all values of the driving rate the particle distributions in Hilbert space are very broad, a phenomenon caused by a strong amplification of quantum fluctuations in the driving process. These fluctuations are 'non-adiabatic' in that even at very slow driving it is exceedingly difficult to push the center of the distribution towards the limit of full ground state occupancy. We obtain these results by a number of complementary theoretical approaches, including diagrammatic perturbation theory, semiclassical analysis, and exact diagonalization.Comment: 25 pages, 16 figure