Calculating Potential Energy Curves with Fixed-Node Diffusion Monte Carlo: CO and N₂

This study reports on the prospect for the routine use of Quantum Monte Carlo (QMC) for the electronic structure problem, applying fixed-node Diffusion Monte Carlo (DMC) to generate highly accurate Born-Oppenheimer potential energy curves (PECs) for small molecular systems. The singlet ground electronic states of CO and N2 were used as test cases. The PECs obtained by DMC employing multiconfigurational trial wavefunctions were compared with those obtained by conventional high-accuracy electronic structure methods such as multireference configuration interaction and/or the best available empirical spectroscopic curves. The goal was to test whether a straightforward procedure using available QMC codes could be applied robustly and reliably. Results obtained with DMC codes were found to be in close agreement with the benchmark PECs, and the n3 scaling with the number of electrons (compared with n7 or worse for conventional high-accuracy quantum chemistry) could be advantageous depending on the system size. Due to a large pre-factor in the scaling, for the small systems tested here, it is currently still much more computationally intensive to compute PECs with QMC. Nevertheless, QMC algorithms are particularly well-suited to large-scale parallelization and are therefore likely to become more relevant for future massively parallel hardware architectures

Epileptic high-frequency network activity in a model of non-lesional temporal lobe epilepsy

High-frequency cortical activity, particularly in the 250–600 Hz (fast ripple) band, has been implicated in playing a crucial role in epileptogenesis and seizure generation. Fast ripples are highly specific for the seizure initiation zone. However, evidence for the association of fast ripples with epileptic foci depends on animal models and human cases with substantial lesions in the form of hippocampal sclerosis, which suggests that neuronal loss may be required for fast ripples. In the present work, we tested whether cell loss is a necessary prerequisite for the generation of fast ripples, using a non-lesional model of temporal lobe epilepsy that lacks hippocampal sclerosis. The model is induced by unilateral intrahippocampal injection of tetanus toxin. Recordings from the hippocampi of freely-moving epileptic rats revealed high-frequency activity (4100 Hz), including fast ripples. High-frequency activity was present both during interictal discharges and seizure onset. Interictal fast ripples proved a significantly more reliable marker of the primary epileptogenic zone than the presence of either interictal discharges or ripples (100–250 Hz). These results suggest that fast ripple activity should be considered for its potential value in the pre-surgical workup of non-lesional temporal lobe epilepsy

Applying quantum monte carlo to the electronic structure problem

Two distinct types of Quantum Monte Carlo (QMC) calculations are applied to electronic structure problems such as calculating potential energy curves and producing benchmark values for reaction barriers. First, Variational and Diffusion Monte Carlo (VMC and DMC) methods using a trial wavefunction subject to the fixed node approximation were tested using the CASINO code.[1] Next, Full Configuration Interaction Quantum Monte Carlo (FCIQMC), along with its initiator extension (i-FCIQMC) were tested using the NECI code.[2] FCIQMC seeks the FCI energy for a specific basis set. At a reduced cost, the efficient i-FCIQMC method can be applied to systems in which the standard FCIQMC approach proves to be too costly. Since all of these methods are statistical approaches, uncertainties (error-bars) are introduced for each calculated energy. This study tests the performance of the methods relative to traditional quantum chemistry for some benchmark systems. References: [1] R. J. Needs et al., J. Phys.: Condensed Matter 22, 023201 (2010). [2] G. H. Booth et al., J. Chem. Phys. 131, 054106 (2009)

Heterocyst placement strategies to maximize growth of cyanobacterial filaments

Under conditions of limited fixed-nitrogen, some filamentous cyanobacteria develop a regular pattern of heterocyst cells that fix nitrogen for the remaining vegetative cells. We examine three different heterocyst placement strategies by quantitatively modelling filament growth while varying both external fixed-nitrogen and leakage from the filament. We find that there is an optimum heterocyst frequency which maximizes the growth rate of the filament; the optimum frequency decreases as the external fixed-nitrogen concentration increases but increases as the leakage increases. In the presence of leakage, filaments implementing a local heterocyst placement strategy grow significantly faster than filaments implementing random heterocyst placement strategies. With no extracellular fixed-nitrogen, consistent with recent experimental studies of Anabaena sp. PCC 7120, the modelled heterocyst spacing distribution using our local heterocyst placement strategy is qualitatively similar to experimentally observed patterns. As external fixed-nitrogen is increased, the spacing distribution for our local placement strategy retains the same shape while the average spacing between heterocysts continuously increases.Comment: This is an author-created, un-copyedited version of an article accepted for publication in Physical Biology. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The definitive publisher-authenticated version will be available onlin

Sudden unexpected death in epilepsy: mechanisms, risk factors and the role of the nurse

Epilepsy is a disease which can have significant effects upon a person’s life. A subject discussed less frequently is sudden unexpected death in epilepsy (SUDEP). This article summarises the main risk factors for its occurrence; notably, seizure types, medications management and sleeping position. It discusses potential pathophysiological mechanisms, including the emerging research on laryngospasm and the role that genetics may play in increasing risk. Finally, it identifies several nursing responsibilities within the structure of a SUDEP checklist that has been shown to improve patient outcomes. It discusses how these responsibilities are underpinned by patient education and the need for all nurses to develop their own knowledge of epilepsy and SUDEP to facilitate this

The rat retrosplenial cortex as a link for frontal functions: a lesion analysis

Cohorts of rats with excitotoxic retrosplenial cortex lesions were tested on four behavioural tasks sensitive to dysfunctions in prelimbic cortex, anterior cingulate cortex, or both. In this way the study tested whether retrosplenial cortex has nonspatial functions that reflect its anatomical interactions with these frontal cortical areas. In Experiment 1, retrosplenial cortex lesions had no apparent effect on a set-shifting digging task that taxed intradimensional and extradimensional attention, as well as reversal learning. Likewise, retrosplenial cortex lesions did not impair a strategy shift task in an automated chamber, which involved switching from visual-based to response-based discriminations and, again, included a reversal (Experiment 2). Indeed, there was evidence that the retrosplenial lesions aided the initial switch to response-based selection. No lesion deficit was found on an automated cost-benefit task that pitted size of reward against effort to achieve that reward (Experiment 3). Finally, while retrosplenial cortex lesions affected matching-to-place task in a T-maze, the profile of deficits differed from that associated with prelimbic cortex damage (Experiment 4). When the task was switched to a nonmatching design, retrosplenial cortex lesions had no apparent effect on performance. The results from the four experiments show that many frontal tasks do not require the retrosplenial cortex, highlighting the specificity of their functional interactions. The results show how retrosplenial cortex lesions spare those learning tasks in which there is no mismatch between the internal and external representations used to guide behavioural choice. In addition, these experiments further highlight the importance of the retrosplenial cortex in solving tasks with a spatial component

High-resolution evidence for dynamic transitional geomagnetic field behaviour from a Miocene reversal, McMurdo Sound, Ross Sea, Antarctica

We report a high-resolution record of a Miocene polarity transition (probably the Chron C6r-C6n transition) from glacimarine sediments in McMurdo Sound, Ross Sea, Antarctica, which is the first transition record reported from high southern latitudes. The transition is recorded in two parallel cores through a 10.7 m stratigraphic thickness. The sediments are interpreted as having been deposited in a marine environment under the influence of floating ice or seaward of a glacier terminus from which a large sediment load was delivered to the drill site. The core was recovered using rotary drilling, which precludes azimuthal orientation of the core and determination of a vector record of the field during the transition. However, constraints on transitional field behaviour are provided by the exceptional resolution of this record. Large-scale paleomagnetic inclination fluctuations in the two cores can be independently correlated with each other using magnetic susceptibility data, which suggests that the sediments are reliable recorders of geomagnetic field variations. Agreement between the two parallel transition records provides evidence for highly dynamic field behaviour, as suggested by numerous large-scale inclination changes (∼90◦) throughout the transition. These large-scale changes occur across stratigraphically narrow intervals, which is consistent with the suggestion of rapid field changes during transitions. In one intact portion of the core, where there is no apparent relative core rotation between samples, declinations and inclinations are consistent with the presence of a stable cluster of virtual geomagnetic poles within the transition (although the possibility that this cluster represents a rapid depositional event cannot be precluded). These observations are consistent with those from other high-resolution records and provide a rare detailed view of transitional field behaviour compared to most sedimentary records, which are not as thick and which appear to have been smoothed by sedimentary remanence acquisition processes

Perspectives on local government’s place in federal systems and central–local relations

To expand on the themes identified by Tomas Hachard’s paper 'Capacity, voice and opportunity: advancing municipal engagement in Canadian federal relations', the Journal commissioned six personal ‘perspectives’ from a diverse group of other Commonwealth countries – Australia, India, New Zealand, Nigeria, South Africa and the United Kingdom. This replicated the model adopted in Issue 26 for Zack Taylor’s paper on 'Regionalism from above: intergovernmental relations in Canadian metropolitan governance'. Similarly, the purpose was to establish a broader picture of issues and trends across the Commonwealth, rather than ‘review’ Hachard’s work

Stable encoding of visual cues in the mouse retrosplenial cortex

The rodent retrosplenial cortex (RSC) functions as an integrative hub for sensory and motor signals, serving roles in both navigation and memory. While RSC is reciprocally connected with the sensory cortex, the form in which sensory information is represented in the RSC and how it interacts with motor feedback is unclear and likely to be critical to computations involved in navigation such as path integration. Here, we used 2-photon cellular imaging of neural activity of putative excitatory (CaMKII expressing) and inhibitory (parvalbumin expressing) neurons to measure visual and locomotion evoked activity in RSC and compare it to primary visual cortex (V1). We observed stimulus position and orientation tuning, and a retinotopic organization. Locomotion modulation of activity of single neurons, both in darkness and light, was more pronounced in RSC than V1, and while locomotion modulation was strongest in RSC parvalbumin-positive neurons, visual-locomotion integration was found to be more supralinear in CaMKII neurons. Longitudinal measurements showed that response properties were stably maintained over many weeks. These data provide evidence for stable representations of visual cues in RSC that are spatially selective. These may provide sensory data to contribute to the formation of memories of spatial information

Investigation of the Ozone Formation Reaction Pathway: Comparisons of Full Configuration Interaction Quantum Monte Carlo and Fixed-Node Diffusion Monte Carlo with Contracted and Uncontracted MRCI

The association/dissociation reaction path for ozone (O2 + O ↔ O3) is notoriously difficult to describe accurately using ab initio electronic structure theory, due to the importance of both strong and dynamic electron correlations. Experimentally, spectroscopic studies of the highest lying recorded vibrational states combined with the observed negative temperature dependence of the kinetics of oxygen isotope exchange reactions confirm that the reaction is barrierless, consistent with the latest potential energy surfaces. Previously reported potentials based on Davidson-corrected internally contracted multireference configuration interaction (MRCI) suffer from a spurious reef feature in the entrance channel even when extrapolated towards the complete basis set limit. Here, we report an analysis of comparisons between a variety of electronic structure methods including internally contracted and uncontracted MRCI (with and without Davidson corrections), as well as full configuration interaction quantum Monte Carlo, fixed-node diffusion Monte Carlo, and density matrix renormalization group