A new diabatization scheme for direct quantum dynamics : procrustes diabatization

We present a new scheme for diabatizing electronic potential energy surfaces, for use within the recently implemented direct-dynamics grid-based (DD-GB) class of computational nuclear quantum dynamics methods (DD-SM and DD-MCTDH), called Procrustes diabatization. Calculations on the well-studied molecular systems LiF and the butatriene cation, using both Procrustes diabatization and the previously implemented propagation and projection diabatization schemes, have allowed detailed comparisons to be made which indicate that the new method combines the best features of the older approaches; it generates smooth surfaces which cross at the correct molecular geometries, reproduces interstate couplings accurately and hence allows the correct modelling of non-adiabatic dynamics

Area 1: An Overview of Evidence for the National Approach to Professional Learning in Education

This report reviews published literature on the way that countries around the globe have organised and systematised professional learning for teachers in a time of curriculum change. It first reviews country specific literature and then presents evidence on the organisation of professional learning from more general literature, which is more concerned with improvements in practice. All literature used is either from peer-reviewed journals or from academic books. The literature was found by using scholarly search engines, searching under various terms indicating professional learning. In this way literature was uncovered that will be used to support or to question the approach that the Welsh Government takes towards professional learning in education

The effects of metallicity, UV radiation and non-equilibrium chemistry in high-resolution simulations of galaxies

We present a series of hydrodynamic simulations of isolated galaxies with stellar mass of $10^{9} \, \rm{M}_{\odot}$. The models use a resolution of $750 \, \rm{M}_{\odot}$ per particle and include a treatment for the full non-equilibrium chemical evolution of ions and molecules (157 species in total), along with gas cooling rates computed self-consistently using the non-equilibrium abundances. We compare these to simulations evolved using cooling rates calculated assuming chemical (including ionisation) equilibrium, and we consider a wide range of metallicities and UV radiation fields, including a local prescription for self-shielding by gas and dust. We find higher star formation rates and stronger outflows at higher metallicity and for weaker radiation fields, as gas can more easily cool to a cold (few hundred Kelvin) star forming phase under such conditions. Contrary to variations in the metallicity and the radiation field, non-equilibrium chemistry generally has no strong effect on the total star formation rates or outflow properties. However, it is important for modelling molecular outflows. For example, the mass of H$_{2}$ outflowing with velocities $> 50 \, \rm{km} \, \rm{s}^{-1}$ is enhanced by a factor $\sim 20$ in non-equilibrium. We also compute the observable line emission from CII and CO. Both are stronger at higher metallicity, while CII and CO emission are higher for stronger and weaker radiation fields respectively. We find that CII is generally unaffected by non-equilibrium chemistry. However, emission from CO varies by a factor of $\sim 2 - 4$. This has implications for the mean $X_{\rm{CO}}$ conversion factor between CO emission and H$_{2}$ column density, which we find is lowered by up to a factor $\sim 2.3$ in non-equilibrium, and for the fraction of CO-dark molecular gas.Comment: 26 pages, 16 figures, accepted for publication in MNRAS. Minor changes relative to v

A Linguistic and Cultural Approach to Reading in JFL

英語教育の先行研究の多くは、文学は効果的な異文化間学習支援教材の一つであると提唱している。とりわけ、近年文学教材による文化的気づきの育成が期待され、注目を浴びている。英語学習者と同様、日本語学習者も文学教材を用いた日本語教育の恩恵を享受することができるはずであるという立場から、本研究は古典とされている日本文学テキストの活用が学習者の言語的及び文化的気づきを高め、異文化間理解を促進させることができると表示する。研究目的の達成に向けて、本研究では私立大学における外国人留学生の日本語クラス二つに、夏目漱石の小説『坊っちゃん』を用いて、検証を行った。検証した結果、用いた文学テキスト及び導入した学習法は学生が充実できるようなものであり、異文化理解と言語４技能の習得につながったことが明らかとなった。Many studies advocate the use of literature as an optimal way of supporting intercultural learning. In particular focus on cultural awareness (CA) skills has gained much prominence and attention in recent years. From the viewpoint that Japanese language learners could equally benefit from the usage of literature in the Japanese class, this study argues that using canonical texts can enhance students’ linguistic and cultural awareness, and develop intercultural connections. For this case study, the story Botchan by Natsume Soseki was used in two classes of international students at a private university. The results of this study indicate that this story and the introduced method were effective, creating cultural experiences while exploring all four language skills

Radiative cooling of swept up gas in AGN-driven galactic winds and its implications for molecular outflows

We recently used hydro-chemical simulations to demonstrate that molecular outflows observed in luminous quasars can be explained by molecule formation within the AGN wind. However, these simulations cover a limited parameter space, due to their computational cost. We have therefore developed an analytic model to follow cooling in the shocked ISM layer of an AGN wind. We explore different ambient densities ($1-10^{4} \, \rm{cm}^{-3}$), density profile slopes ($0-1.5$), AGN luminosities ($10^{44}-10^{47} \, \rm{erg} \, \rm{s}^{-1}$), and metallicities ($0.1-3 \rm{Z}_{\odot}$). The swept up gas mostly cools within ~1 Myr. Based on our previous simulations, we predict that this gas would produce observable molecular outflows. The instantaneous momentum boost initially increases as the outflow decelerates. However, it reaches a maximum of $\approx$20, due to work done against the gravitational potential. The predicted time-averaged observational estimate of the molecular outflow momentum boost reaches a maximum of $\approx1-2$, partly due to our assumed molecular fraction, 0.2, but also because the instantaneous and observational, time-averaged definitions are not equivalent. Thus recent observational estimates of order unity momentum boosts do not necessarily rule out energy-driven outflows. Finally, we find that dust grains are likely to re-form by accretion of metals after the shocked ISM layer has cooled, assuming that a small fraction of dust grains swept up after this layer has cooled are able to mix into the cool phase, and assuming that grain growth remains efficient in the presence of the strong AGN radiation field. This would enable rapid molecule formation, as assumed in our models.Comment: 22 pages, 16 figures (including appendices). Accepted for publication in MNRA

The origin of fast molecular outflows in quasars: molecule formation in AGN-driven galactic winds

We explore the origin of fast molecular outflows that have been observed in Active Galactic Nuclei (AGN). Previous numerical studies have shown that it is difficult to create such an outflow by accelerating existing molecular clouds in the host galaxy, as the clouds will be destroyed before they can reach the high velocities that are observed. In this work, we consider an alternative scenario where molecules form in-situ within the AGN outflow. We present a series of hydro-chemical simulations of an isotropic AGN wind interacting with a uniform medium. We follow the time-dependent chemistry of 157 species, including 20 molecules, to determine whether molecules can form rapidly enough to produce the observed molecular outflows. We find H$_2$ outflow rates up to 140 M$_\odot$ yr$^{-1}$, which is sensitive to density, AGN luminosity, and metallicity. We compute emission and absorption lines of CO, OH and warm (a few hundred K) H$_2$ from the simulations in post-processing. The CO-derived outflow rates and OH absorption strengths at solar metallicity agree with observations, although the maximum line of sight velocities from the model CO spectra are a factor $\approx$2 lower than is observed. We derive a CO (1-0) to H$_2$ conversion factor of $\alpha_{\rm{CO} (1-0)}$ = 0.13 M$_\odot$ (K km s$^{-1}$ pc$^2$)$^{-1}$, 6 times lower than is commonly assumed in observations of such systems. We find strong emission from the mid-infrared lines of H$_2$. The mass of H$_2$ traced by this infrared emission is within a few per cent of the total H$_2$ mass. This H$_2$ emission may be observable by JWST.Comment: 30 pages, 21 figures (including appendices), resubmitted to MNRAS following referee's report. Some results have changed from the previous version, in particular for warm H2 emission (see Figs. 5 and 13

Non-equilibrium chemistry and cooling in the diffuse interstellar medium - I. Optically thin regime

An accurate treatment of the multiphase interstellar medium (ISM) in hydrodynamic galaxy simulations requires that we follow not only the thermal evolution of the gas, but also the evolution of its chemical state, including its molecular chemistry, without assuming chemical (including ionisation) equilibrium. We present a reaction network that can be used to solve for this thermo-chemical evolution. Our model follows the evolution of all ionisation states of the 11 elements that dominate the cooling rate, along with important molecules such as H2 and CO, and the intermediate molecular species that are involved in their formation (20 molecules in total). We include chemical reactions on dust grains, thermal processes involving dust, cosmic ray ionisation and heating and photochemical reactions. We focus on conditions typical for the diffuse ISM, with densities of 10^-2 cm^-3 < nH < 10^4 cm^-3 and temperatures of 10^2 K < T < 10^4 K, and we consider a range of radiation fields, including no UV radiation. In this paper we consider only gas that is optically thin, while paper II considers gas that becomes shielded from the radiation field. We verify the accuracy of our model by comparing chemical abundances and cooling functions in chemical equilibrium with the photoionisation code Cloudy. We identify the major coolants in diffuse interstellar gas to be CII, SiII and FeII, along with OI and H2 at densities nH > 10^2 cm^-3. Finally, we investigate the impact of non-equilibrium chemistry on the cooling functions of isochorically or isobarically cooling gas. We find that, at T < 10^4 K, recombination lags increase the electron abundance above its equilibrium value at a given temperature, which can enhance the cooling rate by up to two orders of magnitude. The cooling gas also shows lower H2 abundances than in equilibrium, by up to an order of magnitude.Comment: 26 pages, 13 figures, accepted for publication in MNRAS. Corrected an error in figure 2. Supplementary material can be found at http://noneqism.strw.leidenuniv.n

Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces

We present a method for performing non-adiabatic, grid-based nuclear quantum dynamics calculations using diabatic potential energy surfaces (PESs) generated “on-the-fly”. Gaussian process regression is used to interpolate PESs by using electronic structure energies, calculated at points in configuration space determined by the nuclear dynamics, and diabatising the results using the propagation diabatisation method reported recently (Richings and Worth, 2015). Our new method is successfully demonstrated using a grid-based approach to model the non-adiabatic dynamics of the butatriene cation. Overall, our scheme offers a route towards accurate quantum dynamics on diabatic PESs learnt on-the-fly

The influence of baryons on dark matter halos: A cosmic tale of stripping, destruction, and statistics

Small scale tests of the nature of dark matter require simulations which incorporate baryonic physics. In this thesis we study how the inclusion of baryonic physics affects the abundance and properties of dark matter halos and their substructures. We introduce a new high-resolution hydrodynamical zoom simulation of a 10^13 Msun galaxy group, which we use to study the properties of halos and subhalos relevant to strong lensing tests of the cold dark matter model. We also compare two hydrodynamical simulations of Milky Way-mass halos, Apostle and Auriga. We find that the number of subhalos, as well as the slope of the subhalo mass function and the subhalo velocity distribution, is altered significantly depending on the implementation of baryonic physics

Direct quantum dynamics using grid-based wavefunction propagation and machine-learned potential energy surfaces

We describe a method for performing nuclear quantum dynamics calculations using standard, grid-based algorithms, including the multi configurational time-dependent Hartree (MCTDH) method, where the potential energy surface (PES) is calculated “on-the-fly”. The method of Gaussian process regression (GPR) is used to construct a global representation of the PES using values of the energy at points distributed in molecular configuration space during the course of the wavepacket propagation. We demonstrate this direct dynamics approach for both an analytical PES function describing 3-dimensional proton transfer dynamics in malonaldehyde, and for 2- and 6-dimensional quantum dynamics simulations of proton transfer in salicylaldimine. In the case of salicylaldimine we also perform calculations in which the PES is constructed using Hartree-Fock calculations through an interface to an ab initio electronic structure code. In all cases, the results of the quantum dynamics simulations are in excellent agreement with previous simulations of both systems, yet do not require prior fitting of a PES at any stage. Our approach (implemented in a development version of the Quantics package) opens a route to performing accurate quantum dynamics simulations via wavefunction propagation of many-dimensional molecular systems in a direct and efficient manner