Density-potential mapping in the standard and quantum electrodynamical time-dependent density functional theory

131 p.

Evaluating boundary dependent errors in QM/MM simulations.

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations provide a powerful tool for studying chemical reactions, especially in complex biochemical systems. In most works to date, the quantum region is kept fixed throughout the simulation and is defined in an ad hoc way based on chemical intuition and available computational resources. The simulation errors associated with a given choice of the quantum region are, however, rarely assessed in a systematic manner. Here we study the dependence of two relevant quantities on the QM region size: the force error at the center of the QM region and the free energy of a proton transfer reaction. Taking lysozyme as our model system, we find that in an apolar region the average force error rapidly decreases with increasing QM region size. In contrast, the average force error at the polar active site is considerably higher, exhibits large oscillations and decreases more slowly, and may not fall below acceptable limits even for a quantum region radius of 9.0 A. Although computation of free energies could only be afforded until 6.0 A, results were found to change considerably within these limits. These errors demonstrate that the results of QM/MM calculations are heavily affected by the definition of the QM region (not only its size), and a convergence test is proposed to be a part of setting up QM/MM simulations.

Season- and depth-dependent variability of a demersal fish assemblage in a large fjord estuary (Puget Sound, Washington)

Fjord estuaries are common along the northeast Pacific coastline, but little information is available on fish assemblage structure and its spatiotemporal variability. Here, we examined changes in diversity metrics, species biomasses, and biomass spectra (the distribution of biomass across body size classes) over three seasons (fall, winter, summer) and at multiple depths (20 to 160 m) in Puget Sound, Washington, a deep and highly urbanized fjord estuary on the U.S. west coast. Our results indicate that this fish assemblage is dominated by cartilaginous species (spotted ratfish [Hydrolagus colliei] and spiny dogfish [Squalus acanthias]) and therefore differs fundamentally from fish assemblages found in shallower estuaries in the northeast Pacific. Diversity was greatest in shallow waters (<40 m), where the assemblage was composed primarily of flatfishes and sculpins, and lowest in deep waters (>80 m) that are more common in Puget Sound and that are dominated by spotted ratf ish and seasonally (fall and summer) by spiny dogfish. Strong depth-dependent variation in the demersal fish assemblage may be a general feature of deep fjord estuaries and indicates pronounced spatial variability in the food web. Future comparisons with less impacted fjords may offer insight into whether cartilaginous species naturally dominate these systems or only do so under conditions related to human-caused ecosystem degradation. Information on species distributions is critical for marine spatial planning and for modeling energy flows in coastal food webs. The data presented here will aid these endeavors and highlight areas for future research in this important yet understudied system.

Interactions of age-dependent mortality and selectivity functions in age-based stock assessment models

The natural mortality rate (M) of fish varies with size and age, although it is often assumed to be constant in stock assessments. Misspecification of M may bias important assessment quantities. We simulated fishery data, using an age-based population model, and then conducted stock assessments on the simulated data. Results were compared to known values. Misspecification of M had a negligible effect on the estimation of relative stock depletion; however, misspecification of M had a large effect on the estimation of parameters describing the stock recruitment relationship, age-specific selectivity, and catchability. If high M occurs in juvenile and old fish, but is misspecified in the assessment model, virgin biomass and catchability are often poorly estimated. In addition, stock recruitment relationships are often very difficult to estimate, and steepness values are commonly estimated at the upper bound (1.0) and overfishing limits tend to be biased low. Natural mortality can be estimated in assessment models if M is constant across ages or if selectivity is asymptotic. However if M is higher in old fish and selectivity is dome-shaped, M and the selectivity cannot both be adequately estimated because of strong interactions between M and selectivity.

Ontogenetic patterns and temperature-dependent growth rates in early life stages of Pacific cod (Gadus macrocephalus)

Pacific cod (Gadus macrocephalus) is an important component of fisheries and food webs in the North Pacific Ocean and Bering Sea. However, vital rates of early life stages of this species have yet to be described in detail. We determined the thermal sensitivity of growth rates of embryos, preflexion and postflexion larvae, and postsettlement juveniles. Growth rates (length and mass) at each ontogenetic stage were measured in three replicate tanks at four to five temperatures. Nonlinear regression was used to obtain parameters for independent stage-specific growth functions and a unified size- and temperature-dependent growth function. Specific growth rates increased with temperature at all stages and generally decreased with increases in body size. However, these analyses revealed a departure from a strict size-based allometry in growth patterns, as reduced growth rates were observed among preflexion larvae: the reduction in specific growth rate between embryos and free-swimming larvae was greater than expected based on body size differences. Growth reductions in the preflexion larvae appear to be associated with increased metabolic rates and the transition from endogenous to exogenous feeding. In future studies, experiments should be integrated across life transitions to more clearly define intrinsic ontogenetic and size-dependent growth patterns because these are critical for evaluations of spatial and temporal variation in habitat quality.

Parity-dependent State Engineering and Tomography in the ultrastrong coupling regime

Reaching the strong coupling regime of light-matter interaction has led to an impressive development in fundamental quantum physics and applications to quantum information processing. Latests advances in different quantum technologies, like superconducting circuits or semiconductor quantum wells, show that the ultrastrong coupling regime (USC) can also be achieved, where novel physical phenomena and potential computational benefits have been predicted. Nevertheless, the lack of effective decoupling mechanism in this regime has so far hindered control and measurement processes. Here, we propose a method based on parity symmetry conservation that allows for the generation and reconstruction of arbitrary states in the ultrastrong coupling regime of light-matter interactions. Our protocol requires minimal external resources by making use of the coupling between the USC system and an ancillary two-level quantum system.