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.

Rovibrational Dynamics of Nuclei and Molecules

We study quantized rotation-vibration dynamics with applications to nuclear and molecular models. Firstly we consider small vibrations of Skyrmions (topological solitons which model atomic nuclei), developing new approximations to their quantum energy spectra which incor- porate both rotation-vibration and isorotation-vibration corrections. We find that the forms of these corrections are highly restricted as a consequence of the large symmetry groups of Skyrmions, and we determine them using representation theory. We explore the implications for the Helium-4 nucleus and the Lithium-7/Beryllium-7 isodoublet, comparing our findings with experimental data. We propose a model for the Carbon-12 nucleus based on point ↵-particles restricted to isosceles triangular configurations, inspired by linear chain and equilateral triangular Skyrmions. The configuration space is not a manifold but has a graph-like structure, and we make use of Quantum Graph Theory to study the quantized dynamics. The resulting energy spectrum reproduces the experimental data rather well. Nuclear physicists are interested in more than just the quantum energy spectrum: elec- tromagnetic transition rates, for instance, measure -decay between two nuclear states and can be measured in the laboratory. We develop a formalism to compute electromagnetic transition rates within rotation-vibration models and compare the results of our Carbon-12 model and a recent Oxygen-16 model to experimental data. We go on to propose some ways in which the Oxygen-16 model might be improved. Finally, we turn from nuclear physics to molecular physics and study the protonated methane molecular ion, introducing a quantum graph model for the complex rotation-vibration dynamics. We find good agreement with other numerical work where available and compute states up to angular momentum J = 4 for the first time

Preserve Non-Stationary Long-Term Dynamics via Selected Incomplete Dual Bases

The author adopts previously developed methods of quantum propagation which use trajectory-guided sets of Gaussian Coherent States for the use with SU(2) Coherent States. Motivated by recent experiments, the author applies the technique to the simulation of quantum dynamics in a chain of coupled qubits. Because of the short time dynamics can be reproduced on a selected small basis set of Coupled SU(2) Coherent States. To recover long-time dynamics observed in the experiment propagation on a small localised basis is combined with projection on an optimised static basis

Exactly solvable 1D model explains the low-energy vibrational level structure of protonated methane

A new one-dimensional model is proposed for the low-energy vibrational quantum dynamics of CH5+ based on the motion of an effective particle confined to a 60-vertex graph ${\Gamma}_{60}$ with a single edge length parameter. Within this model, the quantum states of CH5+ are obtained in analytic form and are related to combinatorial properties of ${\Gamma}_{60}$. The bipartite structure of ${\Gamma}_{60}$ gives a simple explanation for curious symmetries observed in numerically exact variational calculations on CH5+

The bohmion method in nonadiabatic quantum hydrodynamics

Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in nonadiabatic molecular dynamics of the recently proposed bohmion method. Within the context of quantum hydrodynamics, we introduce a regularized nuclear Bohm potential admitting solutions comprising a train of $\delta$-functions which provide a finite-dimensional sampling of the hydrodynamic flow paths. The bohmion method inherits all the basic conservation laws from its underlying variational structure and captures electronic decoherence. After reviewing the general theory, the method is applied to the well-known Tully models, which are used here as benchmark problems. In the present case of study, we show that the new method accurately reproduces both electronic decoherence and nuclear population dynamics

Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics

We prove both analytically and numerically that the total angular momentum of a molecular system undergoing adiabatic Born-Oppenheimer dynamics is conserved only when pseudo-magnetic Berry forces are taken into account. This finding sheds light on the nature of Berry forces for molecular systems with spin-orbit coupling and highlights how ab initio Born-Oppenheimer molecular dynamics simulations can successfully capture the entanglement of spin and nuclear degrees of freedom as modulated by electronic interactions

The life cycle of the Acropora coral-eating flatworm (AEFW), Prosthiostomum acroporae; the influence of temperature and management guidelines

© The Author(s), 2019. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Barton, J. A., Hutson, K. S., Bourne, D. G., Humphrey, C., Dybala, C., & Rawlinson, K. A. The life cycle of the Acropora coral-eating flatworm (AEFW), Prosthiostomum acroporae; the influence of temperature and management guidelines. Frontiers in Marine Science, 6, (2019): 524, doi: 10.3389/fmars.2019.00524.As coral aquaculture is increasing around the world for reef restoration and trade, mitigating the impact of coral predators, pathogens and parasites is necessary for optimal growth. The Acropora coral-eating flatworm (AEFW), Prosthiostomum acroporae (Platyhelminthes: Polycladida: Prosthiostomidae) feeds on wild and cultivated Acropora species and its inadvertent introduction into reef tanks can lead to the rapid death of coral colonies. To guide the treatment of infested corals we investigated the flatworm’s life cycle parameters at a range of temperatures that represent those found in reef tanks, coral aquaculture facilities and seasonal fluctuations in the wild. We utilized P. acroporae from a long-term in vivo culture on Acropora species to examine the effects of temperature (3°C increments from 21 to 30°C) on flatworm embryonation period, hatching success, hatchling longevity, and time to sexual maturity. Our findings show that warmer seawater shortened generation times; at 27°C it took, on average, 11 days for eggs to hatch, and 35 days for flatworms to reach sexual maturity, giving a minimum generation time of 38 days, whereas at 24°C the generation time was 64 days. Warmer seawater (24–30°C) also increased egg hatching success compared to cooler conditions (21°C). These results indicate that warmer temperatures lead to higher population densities of P. acroporae. Temperature significantly increased the growth rate of P. acroporae, with individuals reaching a larger size at sexual maturity in warmer temperatures, but it did not influence hatchling longevity. Hatchlings, which can swim as well as crawl, can survive between 0.25 and 9 days in the absence of Acropora, and could therefore disperse between coral colonies and inter-connected aquaria. We used our data to predict embryonation duration and time to sexual maturity at 21–30°C, and discuss how to optimize current treatments to disrupt the flatworm’s life cycle in captivity.This study was funded by a James Cook University Development Grant, “Parasite cultivation techniques: in vitro and in vivo culture methods for ecological and applied aquatic parasitology research” awarded to KH. Additional funding to KR and CD was raised through crowdfunding on Experiment.com (https://doi.org/10.18258/1621) and a donation from the Atlanta Reef Club, Duluth, GA, United States

First assessment of geophysical sensitivities from spaceborne Galileo and BeiDou GNSS-Reflectometry data collected by the UK TechDemoSat-1 Mission

The UK’s TechDemoSat-1 (TDS-1), launched 2014, has demonstrated the use of global positioning system (GPS) signals for monitoring ocean winds and sea ice. Here it is shown, for the first time, that Galileo and BeiDou signals detected by TDS-1 show similar promise. TDS-1 made seven raw data collections, recovering returns from Galileo and BeiDou, between November 2015 and March 2019. The retrieved open ocean delay Doppler maps (DDMs) are similar to those from GPS. Over sea ice, the Galileo DDMs show a distinctive triple peak. Analysis, adapted from that for GPS DDMs, gives Galileo’s signal-to-noise ratio (SNR), which is found to be inversely sensitive to wind speed, as for GPS. A Galileo track transiting from open ocean to sea ice shows a strong instantaneous SNR response. These results demonstrate the potential of future spaceborne constellations of GNSS-R (global navigation satellite system–reflectometry) instruments for exploiting signals from multiple systems: GPS, Galileo, and BeiDou

Scouting for Climate Variable with Small Satellites

HydroGNSS is a small satellite mission under the new ESA Scout programme tapping into NewSpace, within ESA’s FutureEO programme. The mission will use an innovative GNSS-Reflectometry instrument to collect parameters related to the Essential Climate Variables (ECVs): soil moisture, inundation, freeze/thaw, biomass, ocean wind speed and sea ice extent. GNSS-Reflectometry is a type of bistatic radar utilizing abundant GNSS signals as signals of opportunity, empowering small satellites to provide measurement quality associated with larger satellites. The HydroGNSS instrument introduces novel measurements compared to its predecessors on UKSA TechDemoSat-1 and NASA CYGNSS missions. These include: the acquisition of Galileo(E1) reflections, and firsts such as dual- polarization, complex ‘coherent channel’ (amplitude/phase) and second frequency (L5/E5a) acquisitions. These measurements enable HydroGNSS to innovate the L2 products, e.g. improving the ground resolution and soil moisture measurement, as dual-polarized reflections allow the discrimination of vegetation effects from soil moisture. HydroGNSS will: ● Complement and potentially gap fill other missions sensing soil moisture e.g. ESA’s SMOS and NASA’s SMAP missions. ● Complement ESA’s Biomass mission addressing coverage restrictions over Europe, North and Central America. ● Expand GNSS-Reflectometry techniques. ● Lay the foundations for a future constellation capable of offering continuity in high spatial-temporal resolution observations of the Earth’s weather and climate