WavePacket: A Matlab package for numerical quantum dynamics. III: Quantum-classical simulations and surface hopping trajectories

WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228, 229-244 (2018)] which dealt with quantum dynamics of closed and open systems, respectively, the present Part III adds fully classical and mixed quantum-classical propagations to WavePacket. In those simulations classical phase-space densities are sampled by trajectories which follow (diabatic or adiabatic) potential energy surfaces. In the vicinity of (genuine or avoided) intersections of those surfaces trajectories may switch between surfaces. To model these transitions, two classes of stochastic algorithms have been implemented: (1) J. C. Tully's fewest switches surface hopping and (2) Landau-Zener based single switch surface hopping. The latter one offers the advantage of being based on adiabatic energy gaps only, thus not requiring non-adiabatic coupling information any more. The present work describes the MATLAB version of WavePacket 6.0.2 which is essentially an object-oriented rewrite of previous versions, allowing to perform fully classical, quantum-classical and quantum-mechanical simulations on an equal footing, i.e., for the same physical system described by the same WavePacket input. The software package is hosted and further developed at the Sourceforge platform, where also extensive Wiki-documentation as well as numerous worked-out demonstration examples with animated graphics are available

Population Dynamics on Complex Food Webs

In this work we analyse the topological and dynamical properties of a simple model of complex food webs, namely the niche model. In order to underline competition among species, we introduce "prey" and "predators" weighted overlap graphs derived from the niche model and compare synthetic food webs with real data. Doing so, we find new tests for the goodness of synthetic food web models and indicate a possible direction of improvement for existing ones. We then exploit the weighted overlap graphs to define a competition kernel for Lotka-Volterra population dynamics and find that for such a model the stability of food webs decreases with its ecological complexity.Comment: 11 Pages, 5 Figures, styles enclosed in the submissio

Traffic Network Optimum Principle - Minimum Probability of Congestion Occurrence

We introduce an optimum principle for a vehicular traffic network with road bottlenecks. This network breakdown minimization (BM) principle states that the network optimum is reached, when link flow rates are assigned in the network in such a way that the probability for spontaneous occurrence of traffic breakdown at one of the network bottlenecks during a given observation time reaches the minimum possible value. Based on numerical simulations with a stochastic three-phase traffic flow model, we show that in comparison to the well-known Wardrop's principles the application of the BM principle permits considerably greater network inflow rates at which no traffic breakdown occurs and, therefore, free flow remains in the whole network.Comment: 22 pages, 6 figure

Phonon self-energy and origin of anomalous neutron scattering spectra in SnTe and PbTe thermoelectrics

The anharmonic lattice dynamics of rock-salt thermoelectric compounds SnTe and PbTe are investigated with inelastic neutron scattering (INS) and first-principles calculations. The experiments show that, surprisingly, although SnTe is closer to the ferroelectric instability, phonon spectra in PbTe exhibit a more anharmonic character. This behavior is reproduced in first-principles calculations of the temperature-dependent phonon self-energy. Our simulations reveal how the nesting of phonon dispersions induces prominent features in the self-energy, which account for the measured INS spectra and their temperature dependence. We establish that the phase-space for three-phonon scattering processes, rather than just the proximity to the lattice instability, is the mechanism determining the complex spectrum of the transverse-optical ferroelectric mode

The open cluster NGC 6520 and the nearby dark molecular cloud Barnard 86

Wide field BVI photometry and $^{12}$CO(1$\to$0) observations are presen ted in the region of the open cluster NGC 6520 and the dark molecular cloud Barnard~86. From the analysis of the optical data we find that the cluster is rather compact, with a radius of 1.0$\pm$0.5 arcmin, smaller than previous estimates. The cluster age is 150$\pm$50 Myr and the reddening E$_{B-V}$=0.42$\pm$0.10. The distance from the Sun is estimated to be 1900$\pm$100 pc, and it is larger than previous estimates. We finally derive basic properties of the dark nebula Barnard 86 on the assumption that it lies at the same distance of the cluster.Comment: 21 pages, 8 eps figures (a few degraded in resolution), accepted for publication in the Astronomical Journa