Development of a core outcome set for psychological therapy trials on acute psychiatric inpatient wards.

Background: Consensus on what outcomes should be included in trials of psychological therapies on acute psychiatric inpatient wards is currently lacking. Inclusion of different viewpoints, including service user perspectives, is crucial in ensuring that future trials measure outcomes which are meaningful and important. Development of a Core Outcome Set (COS), a minimum standardised set of outcomes to be measured and reported, would help improve synthesis and interpretation of clinical trial data in this area.

A Cross-Sectional Study of Unstable Housing and Housing-Related Symptom Content in People With Psychosis Admitted for Inpatient Treatment: A Clinical Record Interactive Search Study.

Background And Aims: Rates of psychosis in the homeless population are markedly higher compared to the general population. Understanding potential psychological mechanisms underpinning links between psychosis and homelessness is important for the development of effective care pathways for this highly marginalised group. This study aimed to examine the housing status of a sample of people with psychosis admitted to psychiatric inpatient hospital in one UK mental health trust.

A study investigating the implementation of NICE recommended psychological interventions for people with psychosis following a psychiatric inpatient admission.

The period of time following discharge from an inpatient setting presents a unique window of opportunity for people with psychosis to engage in psychological treatment. In England, The National Institute for Health and Care Excellence (NICE) guidelines outline that every person with a schizophrenia diagnosis should be offered individual Cognitive Behavioural Therapy for psychosis (CBTp) and Family Intervention (FI). This study aimed to explore rates of offer and receipt of NICE recommended therapies for adults with a schizophrenia spectrum disorder diagnosis in the year following discharge from an inpatient unit.

Delayed discharge in inpatient psychiatric care: a systematic review.

Background: Delayed discharge is problematic. It is financially costly and can create barriers to delivering best patient care, by preventing return to usual functioning and delaying admissions of others in need. This systematic review aimed to collate existing evidence on delayed discharge in psychiatric inpatient settings and to develop understanding of factors and outcomes of delays in these services.

Assessing Clinically Important Differences During Rehabilitation for Stroke: A Pilot Study Evaluating Anchor and Distribution Derived Estimates of Physical Function Change in Classically Summed and Rasch Models of Section GG of the Inpatient Rehabilitation Facility Patient Assessment Instrument.

Objective: To determine clinically important differences (CIDs) on Section GG physical functioning scores on the Centers for Medicare and Medicaid Services (CMS) Inpatient Rehabilitation Facility Assessment Instrument (IRF-PAI) for patients with stroke, using anchor and distribution-based approaches.

Design: Pilot prospective observational cohort study.

Setting: Inpatient rehabilitation facility.

Prism adaptation treatment improves spatial neglect after severe traumatic brain injury: A case series.

Backround: Spatial neglect (SN) after traumatic brain injury (TBI) is common, hindering rehabilitation progress and functional outcomes. Most research has focused on SN treatment after stroke with few published instances of post-TBI SN treated using prism adaptation treatment (PAT) in inpatient rehabilitation.

Objective: This case series characterizes the dose, after-effect, and treatment response of PAT in patients with SN after severe TBI.

Predicting Falls in Rehabilitation: A Comparison of Three Instruments Including Hester Davis.

Purpose: The aim of this study was to evaluate the ability of the Hester Davis Scale (HDS), Section GG, and facility fall risk assessment scores to predict patients who fall during inpatient rehabilitation.

Design: This study was an observational quality improvement project.

Methods: Nurses administered the HDS in parallel to the facility's current fall risk assessment and Section GG of the Centers for Medicare & Medicaid Services Inpatient Rehabilitation Facility Patient Assessment Instrument.

An Embedded Fragment Method for Molecules in Strong Magnetic Fields.

An extension of the embedded fragment method for calculations on molecular clusters is presented, which includes strong external magnetic fields. The approach is flexible, allowing for calculations at the Hartree-Fock, current-density-functional theory, Møller-Plesset perturbation theory, and coupled-cluster levels using London atomic orbitals. For systems consisting of discrete molecular subunits, calculations using London atomic orbitals can be performed in a computationally tractable manner for systems beyond the reach of conventional calculations, even those accelerated by resolution-of-the-identity or Cholesky decomposition methods.

Exact constraints and appropriate norms in machine-learned exchange-correlation functionals.

Machine learning techniques have received growing attention as an alternative strategy for developing general-purpose density functional approximations, augmenting the historically successful approach of human-designed functionals derived to obey mathematical constraints known for the exact exchange-correlation functional. More recently, efforts have been made to reconcile the two techniques, integrating machine learning and exact-constraint satisfaction. We continue this integrated approach, designing a deep neural network that exploits the exact constraint and appropriate norm philosophy to de-orbitalize the strongly constrained and appropriately normed (SCAN) functional.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.

Topological Analysis of Functions on Arbitrary Grids: Applications to Quantum Chemistry.

Algorithms are presented for performing a topological analysis of an arbitrary function, evaluated on an arbitrary grid of points. These algorithms work strictly by post-processing the data and require no additional function evaluations. This is achieved by connecting the grid points with a neighborhood graph, allowing the topological analysis to be recast as a problem in the graph theory.

Characteristics and Outcomes of COVID-19 Survivors Requiring Inpatient Rehabilitation: A Comparison of Two Waves.

Objective: Many survivors of severe or critical COVID-19 have required rehabilitation during the pandemic. The primary objective was to compare characteristics and outcomes of survivors of severe or critical COVID-19 admitted to the inpatient rehabilitation facility during the first two waves of the pandemic. Our secondary objective was to identify the factors contributing to functional dependence on admission, discharge, and length of stay.

Extending conceptual DFT to include external variables: the influence of magnetic fields.

An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant reactivity. The two simplest global reactivity descriptors, the electronic chemical potential () and the hardness (), are considered for the main group atoms H-Kr using current density-functional theory. The magnetic field strength, ||, is varied between 0.

Revealing the exotic structure of molecules in strong magnetic fields.

A novel implementation for the calculation of molecular gradients under strong magnetic fields is employed at the current-density functional theory level to optimize the geometries of molecular structures, which change significantly under these conditions. An analog of the ab initio random structure search is utilized to determine the ground-state equilibrium geometries for He and CH systems at high magnetic field strengths, revealing the most stable structures to be those in high-spin states with a planar geometry aligned perpendicular to the field. The electron and current densities for these systems have also been investigated to develop an explanation of chemical bonding in the strong field regime, providing an insight into the exotic chemistry present in these extreme environments.

Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches.

Self-consistent field methods for excited states offer an attractive low-cost route to study not only excitation energies but also properties of excited states. Here, we present the generalization of two self-consistent field methods, the maximum overlap method (MOM) and the σ-SCF method, to calculate excited states in strong magnetic fields and investigate their stability and accuracy in this context. These methods use different strategies to overcome the well-known variational collapse of energy-based optimizations to the lowest solution of a given symmetry.

Optimizing Molecular Geometries in Strong Magnetic Fields.

An efficient implementation of geometrical derivatives at the Hartree-Fock (HF) and current-density functional theory (CDFT) levels is presented for the study of molecular structure in strong magnetic fields. The required integral derivatives are constructed using a hybrid McMurchie-Davidson and Rys quadrature approach, which combines the amenability of the former to the evaluation of derivative integrals with the efficiency of the latter for basis sets with high angular momentum. In addition to its application to evaluating derivatives of four-center integrals, this approach is also applied to gradients using the resolution-of-the-identity approximation, enabling efficient optimization of molecular structure for many-electron systems under a strong magnetic field.

Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods.

An implementation of real-time time-dependent Hartree-Fock (RT-TDHF) and current density functional theory (RT-TDCDFT) for molecules in strong uniform magnetic fields is presented. In contrast to earlier implementations, the present work enables the use of the RT-TDCDFT formalism, which explicitly includes field-dependent terms in the exchange-correlation functional. A range of current-dependent exchange-correlation functionals based on the TPSS functional are considered, including a range-separated variant, which is particularly suitable for application to excited state calculations.

Anticipatory pleasure in current psychosis: Cognitive and emotional correlates.

Anticipation of pleasure - a key aspect of hedonic experience - is a motivating factor for engaging in activities. Low levels of anticipatory pleasure and activity are found in individuals with psychosis. Cognitive factors (e.

Paranoia in patients attending child and adolescent mental health services.

Objective: Paranoia may be particularly prevalent during adolescence, building on the heightened social vulnerabilities at this age. Excessive mistrust may be corrosive for adolescent social relationships, especially in the context of mental health disorders. We set out to examine the prevalence, symptom associations, and persistence of paranoia in a cohort of young people attending child and adolescent mental health services.

Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method.

We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide benchmark all-electron results with very tight convergence of the particle-number constraint, associated chemical potential, and electron density. It is demonstrated that, by preserving the saddle-point nature of the optimization and simultaneously optimizing the density and chemical potential, an order of magnitude reduction in the number of iterations required for convergence is obtained.

Structural and electronic studies of substituted m-terphenyl lithium complexes.

The effect of para-substitution upon the structural and electronic properties of a series of m-terphenyl lithium complexes [R-Ar-Li] (R = t-Bu 1, SiMe2, H 3, Cl 4, CF5; where R-Ar = 2,6-{2,6-Xyl}-4-R-CH and 2,6-Xyl = 2,6-MeCH) has been investigated. X-ray crystallography reveals the complexes to be structurally similar, with little variation in C-M-C bond lengths and angles across the series. However, in-depth NMR spectroscopic studies reveal notable electronic differences, showing a linear correlation between the Li{H} NMR chemical shifts of the para-substituted complexes and their Hammett constants.