Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters.

This Article presents two optimized multi-GPU algorithms for Fock matrix construction, building on the work of Ufimtsev and Martinez [ 2009, 5, 1004-1015] and Barca et al. [ 2021, 17, 7486-7503]. The novel algorithms, opt-UM and opt-Brc, introduce significant enhancements, including improved integral screening, exploitation of sparsity and symmetry, a linear scaling exchange matrix assembly algorithm, and extended capabilities for Hartree-Fock caculations up to -type angular momentum functions.

Multi-GPU RI-HF Energies and Analytic Gradients─Toward High-Throughput Ab Initio Molecular Dynamics.

This article presents an optimized algorithm and implementation for calculating resolution-of-the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple graphics processing units (GPUs). The algorithm is especially designed for high throughput ab initio molecular dynamics simulations of small and medium size molecules (10-100 atoms). Key innovations of this work include the exploitation of multi-GPU parallelism and a workload balancing scheme that efficiently distributes computational tasks among GPUs.

High-Performance Multi-GPU Analytic RI-MP2 Energy Gradients.

This article presents a novel algorithm for the calculation of analytic energy gradients from second-order Møller-Plesset perturbation theory within the Resolution-of-the-Identity approximation (RI-MP2), which is designed to achieve high performance on clusters with multiple graphical processing units (GPUs). The algorithm uses GPUs for all major steps of the calculation, including integral generation, formation of all required intermediate tensors, solution of the Z-vector equation and gradient accumulation. The implementation in the EXtreme Scale Electronic Structure System (EXESS) software package includes a tailored, highly efficient, multistream scheduling system to hide CPU-GPU data transfer latencies and allows nodes with 8 A100 GPUs to operate at over 80% of theoretical peak floating-point performance.

Toward an extreme-scale electronic structure system.

Electronic structure calculations have the potential to predict key matter transformations for applications of strategic technological importance, from drug discovery to material science and catalysis. However, a predictive physicochemical characterization of these processes often requires accurate quantum chemical modeling of complex molecular systems with hundreds to thousands of atoms. Due to the computationally demanding nature of electronic structure calculations and the complexity of modern high-performance computing hardware, quantum chemistry software has historically failed to operate at such large molecular scales with accuracy and speed that are useful in practice.

An Ideal Multidisciplinary Cleft Lip and Cleft Palate Care Team.

We emphasize the benefits of a multidisciplinary team approach to the systemic management of patients with cleft lip and cleft palate (CL/CP) and their families. An ideal team offers support to families at each stage of their child's development and adapts to address new issues that are encountered throughout growth. We suggest the addition of a registered dietitian to the initial phase of the care team to ensure the child consumes adequate macronutrient intake, and to maximize growth and development.

Postoperative Use of Ketorolac Improves Pain Management and Decreases Narcotic Use Following Primary Cleft Palate Surgery.

Objective: To study the efficacy and safety profile of ketorolac in cleft palate surgery.

Design: Retrospective analysis of patients who underwent primary cleft palate surgery and received either postoperative ketorolac or opioids.

Setting: Tertiary care children's hospital.

Enhancing classical gold nanoparticle simulations with electronic corrections and machine learning.

Classical simulations of materials and nanoparticles have the advantage of speed and scalability but at the cost of precision and electronic properties, while electronic structure simulations have the advantage of accuracy and transferability but are typically limited to small and simple systems due to the increased computational complexity. Machine learning can be used to bridge this gap by providing correction terms that deliver electronic structure results based on classical simulations, to retain the best of both worlds. In this study we train an artificial neural network (ANN) as a general ansatz to predict a correction of the total energy of arbitrary gold nanoparticles based on general (material agnostic) features, and a limited set of structures simulated with an embedded atom potential and the self-consistent charge density functional tight binding method.

Beyond bones: The relevance of variants of connective tissue (hypermobility) to fibromyalgia, ME/CFS and controversies surrounding diagnostic classification: an observational study.

Background: Fibromyalgia and myalgic encephalomyelitis / chronic fatigue syndrome (ME/CFS) are poorly understood conditions with overlapping symptoms, fuelling debate as to whether they are manifestations of the same spectrum or separate entities. Both are associated with hypermobility, but this remains significantly undiagnosed, despite impact on quality of life.

Objective: We planned to understand the relevance of hypermobility to symptoms in fibromyalgia and ME/CFS.

Factors Correlating to Burnout among Otolaryngology Residents.

Objectives: Physicians have high rates of burnout with an Otolaryngology burnout rate of 42%. The most studied burnout correlation is increased work hours. More recently, mindfulness training programs have been shown to decrease burnout and increase self-compassion.

SMARCE1-related Coffin-Siris Syndrome: Case report and otolaryngologic manifestations of the syndrome.

Coffin-Siris Syndrome (CSS) is a genetic syndrome associated with multiple congenital anomalies due to mutations in the BAF-complex or SOX gene. Although well characterized overall, the subunits of the BAF-complex or SOX gene affected demonstrate phenotypic differences which are continuing to be defined. Among the variants is the SMARCE1 mutation, the least common identified genotype.

Hydroxyurea treatment effect on children with sickle cell disease and obstructive sleep apnea.

Background: While hydroxyurea is the mainstay of treatment for many of the comorbidities associated with sickle cell disease, its effect on obstructive sleep apnea has not been fully investigated. The purpose of this project is to help characterize the effects of hydroxyurea on obstructive sleep apnea in children with sickle cell disease and determine its therapeutic role in the condition.

Methods: Chart review was conducted on two pediatric patients with sickle cell disease who experienced resolution of obstructive sleep apnea following hydroxyurea administration.

Retrospective Review of Management and Outcomes of Pediatric Descending Mediastinitis.

Objectives: To review the management and outcomes of pediatric patients treated for descending mediastinitis at a single institution and contribute to an updated mortality rate.

Study Design: Case series with chart review.

Setting: Tertiary care pediatric hospital.

Palatopharyngoplasty with bilateral buccal mucosal graft repair to alleviate oropharyngeal stenosis.

Oropharyngeal stenosis is rare, but known complication from tonsillectomy procedure. A 15-year-old female presented with refractory dyspnea, mild obstructive sleep apnea, and dysphagia. She underwent tonsillectomy 3 years prior.

Head and neck manifestations of langerhan's cell histiocytosis in children: a 46-year experience.

Objective: Langerhan's cell histiocytosis (LCH) is an uncommon disease characterized by abnormal proliferation of polyclonal Langerhan's cells, most commonly presenting with head and neck manifestations. This is a report of a series of patients with LCH at St. Jude Children's Research Hospital over a 46-year period.

Non-otogenic lateral sinus thrombosis: a complication of acute sphenoid sinusitis.

The consequences of intracranial spread of sinus infection can be dismal. The subtle presentation of sphenoid sinusitis often leads to a delay in diagnosis. The disease may go unrecognized until complications are severe enough to cause more localizing symptoms.

Selectively enhanced motion perception in core video gamers.

In this study we examined the effects of action video game play on performance for encoding global motion. There were no significant differences between video game player (VGP) and non-video game player (NVGP) performance for either translational or rotational motion. For radial motion, VGPs were significantly better than NVGPs at discriminating contracting, but not expanding, elements.

Methicillin-resistant Staphylococcus aureus as a cause of neonatal suppurative parotitis: a report of two cases and review of the literature.

Suppurative parotitis is an uncommon entity identified in newborns. While Staphylococcus aureus has been frequently identified as the causative pathogen among the few patients diagnosed with neonatal suppurative parotitis (NSP), there has only been one prior case described in the literature that was due to methicillin-resistant Staphylococcus aureus (MRSA). Because of its virulence, MRSA presents new and substantial challenges for the surgeon; we describe two cases of NSP caused by MRSA and the subsequent surgical intervention necessitated for cure.

Effects of adenotonsillectomy on polysomnographic parameters in children with sickle cell disease.

Obstructive sleep apnea (OSA) in the pediatric sickle cell disease (SCD) population can promote nightly hemoglobin oxygen desaturation, which increases the risk of central nervous system insult and may impair cognitive function. Adenotonsillectomy can ameliorate OSA symptoms, but its effect in children with SCD has not been fully investigated. We reviewed the effects of adenotonsillectomy in thirteen children with SCD by comparison of pre and post-adenotonsillectomy polysomnography (PSG) parameters.

An unusual suspect causing behavioural problems and pituitary failure in a child.

A 9-year-old boy presented with feeding and behavioural problems and was diagnosed with Autistic Spectrum Disorder and Attention Deficit Hyperactivity Disorder. By age 11 he was becoming increasingly disinhibited and was refusing almost all oral food intake. Believing the cause to be psychogenic, he was placed in an inpatient eating disorder facility.

Olaryngologic manifestations in children with chronic neutropenia.

Objective: Chronic neutropenia of childhood (CNC) is a rare disorder in which the absolute neutrophil count is below 1500/μL over an extended period of time. The objective of this study is to describe the otolaryngolgic manifestations associated with CNC to facilitate diagnosis and treatment of this condition.

Methods And Materials: We performed a retrospective chart review of patients with the diagnosis of CNC between 1970 and 2005 at a tertiary pediatric hematology center.

Effects of sensory or motor nerve deafferentation on oromotor function in mice.

Objective: To investigate the effect of sensory or motor nerve damage to the tongue using a mouse model.

Study Design: Animal study.

Setting: Research laboratory.

Body mass index as an indicator of obstructive sleep apnea in pediatric Down syndrome.

Objective: Our objective was to determine if higher body mass index (BMI) increases the likelihood of, obstructive sleep apnea (OSA) in pediatric Down syndrome (DS) patients.

Methods: We performed a, retrospective chart review of 63 DS patients evaluated by overnight polysomnography from December 1995 to February 2005. Patients aged less than 2 years were excluded.

Effects of adeno-tonsillectomy on polysomnography patterns in Down syndrome children with obstructive sleep apnea: a comparative study with children without Down syndrome.

Objective: To determine if adeno-tonsillectomy (T&A) in children with Down syndrome (DS) improves breathing, measured by apnea hypopnea index (AHI), rapid eye movement AHI (REM-AHI) and the lowest oxygen desaturation (SaO2), and sleep disruption, measured by arousal index (ArI) and time spent in stages 1-4 and rapid eye movement (REM) sleep and compare these results with a group of non-DS children with obstructive sleep apnea (OSA).

Study Design: Retrospective chart review at pediatric sleep center.

Patients: Eleven DS and nine non-DS children underwent pre- and post-T&A polysomnography between 1997 and 2005.

The effect of smooth speech on the speech production of an individual with ataxic dysarthria.

Purpose: To examine the effects of an intensive Smooth Speech therapy technique on the speech production of an individual with ataxic dysarthria and on the individual's level of functioning on the domains of the International Classification of Functioning, Disability and Health (ICF).

Method: This study utilized a single-subject experimental design. One individual with ataxic dysarthria took part in an intensive Smooth Speech therapy programme.