Statistical Mechanics for Unstable States in Gel'fand Triplets and Investigations of Parabolic Potential Barriers

Free energies and other thermodynamical quantities are investigated in canonical and grand canonical ensembles of statistical mechanics involving unstable states which are described by the generalized eigenstates with complex energy eigenvalues in the conjugate space of Gel'fand triplet. The theory is applied to the systems containing parabolic potential barriers (PPB's). The entropy and energy productions from PPB systems are studied. An equilibrium for a chemical process described by reactions $A+CB\rightleftarrows AC+B$ is also discussed.Comment: 14 pages, AmS-LaTeX, no figur

Degenerate Landau-Zener model: Exact analytical solution

The exact analytical solution of the degenerate Landau-Zener model, wherein two bands of degenerate energies cross in time, is presented. The solution is derived by using the Morris-Shore transformation, which reduces the fully coupled system to a set of independent nondegenerate two-state systems and a set of decoupled states. Due to the divergence of the phase of the off-diagonal element of the propagator in the original Landau-Zener model, not all transition probabilities exist for infinite time duration. In general, apart from some special cases, only the transition probabilities between states within the same degenerate set exist, but not between states of different sets. An illustration is presented for the transition between the magnetic sublevels of two atomic levels with total angular momenta J=2 and 1

Non-Adiabatic Potential-Energy Surfaces by Constrained Density-Functional Theory

Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us to confine electrons to sub-spaces of the Hilbert space, e.g. to selected atoms or groups of atoms. This allows to calculate non-adiabatic PESs for defined charge and spin states of the chosen subsystems. The capability of the method is demonstrated by calculating non-adiabatic PESs for the scattering of a sodium and a chlorine atom, for the interaction of a chlorine molecule with a small metal cluster, and for the dissociation of an oxygen molecule at the Al(111) surface.Comment: 11 pages including 7 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

Semiclassical Description of Wavepacket Revival

We test the ability of semiclassical theory to describe quantitatively the revival of quantum wavepackets --a long time phenomena-- in the one dimensional quartic oscillator (a Kerr type Hamiltonian). Two semiclassical theories are considered: time-dependent WKB and Van Vleck propagation. We show that both approaches describe with impressive accuracy the autocorrelation function and wavefunction up to times longer than the revival time. Moreover, in the Van Vleck approach, we can show analytically that the range of agreement extends to arbitrary long times.Comment: 10 pages, 6 figure

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

Evaluation of the MP Rapid 2019-NCOV IgM/IgG combo POCT test vs. an established platform-based method.

BACKGROUND: Accurate and rapid testing for SARS-COV-2 antibodies could improve the diagnosis and management of COVID-19. In this study, we aim to evaluate the diagnostic accuracy of a commercially available point-of-care lateral flow kit independently and in comparison to an established platform-based system. METHOD: Samples from 144 PCR-confirmed COVID-19 cases and 130 pre-pandemic negative controls were tested in parallel by MP Rapid 2019-NCOV IgM/IgG Combo test and Roche Elecsys. Comparison of results based on serum and capillary blood testing was undertaken. RESULTS: Sensitivity at day 15 onwards was 100% for both methods. Between days 1 and 7 post admission, the IgM/IgG Combo test and Roche Elecsys shown sensitivity of 74% (95%CI: 62%-85%) vs. 67% (95% CI: 55%-79%, P = 0.3947). Combo test specificities were 100% for IgG, 98.5% for IgM vs. Roche Elecsys specificity of 100%. Concordance analysis showed 98.5% agreement to the Roche Elecsys method (Cohen's Kappa 0.96 95% CI [0.92-0.99]). Capillary blood results showed complete agreement with serum samples using the Combo test. CONCLUSION: In comparison to Roche Elecsys, our data show that the MP Rapid 2019-NCOV IgM/IgG Combo test provides a high-confidence assay system for the detection of previous exposure to SARS-COV-2 infection with advantage of affording near-patient testing

Application of Absorbing Boundary Condition to Nuclear Breakup Reactions

Absorbing boundary condition approach to nuclear breakup reactions is investigated. A key ingredient of the method is an absorbing potential outside the physical area, which simulates the outgoing boundary condition for scattered waves. After discretizing the radial variables, the problem results in a linear algebraic equation with a sparse coefficient matrix, to which efficient iterative methods can be applicable. No virtual state such as discretized continuum channel needs to be introduced in the method. Basic aspects of the method are discussed by considering a nuclear two-body scattering problem described with an optical potential. We then apply the method to the breakup reactions of deuterons described in a three-body direct reaction model. Results employing the absorbing boundary condition are found to accurately coincide with those of the existing method which utilizes discretized continuum channels.Comment: 21 pages, 5 figures, RevTeX

Entanglement and Timing-Based Mechanisms in the Coherent Control of Scattering Processes

The coherent control of scattering processes is considered, with electron impact dissociation of H$_2^+$ used as an example. The physical mechanism underlying coherently controlled stationary state scattering is exposed by analyzing a control scenario that relies on previously established entanglement requirements between the scattering partners. Specifically, initial state entanglement assures that all collisions in the scattering volume yield the desirable scattering configuration. Scattering is controlled by preparing the particular internal state wave function that leads to the favored collisional configuration in the collision volume. This insight allows coherent control to be extended to the case of time-dependent scattering. Specifically, we identify reactive scattering scenarios using incident wave packets of translational motion where coherent control is operational and initial state entanglement is unnecessary. Both the stationary and time-dependent scenarios incorporate extended coherence features, making them physically distinct. From a theoretical point of view, this work represents a large step forward in the qualitative understanding of coherently controlled reactive scattering. From an experimental viewpoint, it offers an alternative to entanglement-based control schemes. However, both methods present significant challenges to existing experimental technologies

Adiabatic motion of a neutral spinning particle in an inhomogeneous magnetic field

The motion of a neutral particle with a magnetic moment in an inhomogeneous magnetic field is considered. This situation, occurring, for example, in a Stern-Gerlach experiment, is investigated from classical and semiclassical points of view. It is assumed that the magnetic field is strong or slowly varying in space, i.e., that adiabatic conditions hold. To the classical model, a systematic Lie-transform perturbation technique is applied up to second order in the adiabatic-expansion parameter. The averaged classical Hamiltonian contains not only terms representing fictitious electric and magnetic fields but also an additional velocity-dependent potential. The Hamiltonian of the quantum-mechanical system is diagonalized by means of a systematic WKB analysis for coupled wave equations up to second order in the adiabaticity parameter, which is coupled to Planck’s constant. An exact term-by-term correspondence with the averaged classical Hamiltonian is established, thus confirming the relevance of the additional velocity-dependent second-order contribution