A simple and efficient approach to the optimization of correlated wave functions

We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations. The approach obtains the optimal wave function as an approximate perturbative solution of an effective Hamiltonian iteratively constructed via Monte Carlo sampling. The effectiveness of the method as well as its ability to substantially improve the accuracy of quantum Monte Carlo calculations is demonstrated by optimizing a large number of parameters for the ground state of acetone and the difficult case of the $1{}^1{B}_{1u}$ state of hexatriene.Comment: 5 pages, 1 figur

Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo

We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a perturbatively selected configuration interaction scheme (CIPSI). We concurrently optimize the molecular ground-state geometry and full wave function -- Jastrow factor, orbitals, and configuration interaction coefficients-- in variational Monte Carlo (VMC) for the prototypical case of 1,3-trans-butadiene, a small yet theoretically challenging $\pi$-conjugated system. We find that the CIPSI selection outperforms the conventional scheme of correlating orbitals within active spaces chosen by chemical intuition: it gives significantly better variational and diffusion Monte Carlo energies for all but the smallest expansions, and much smoother convergence of the geometry with the number of determinants. In particular, the optimal bond lengths and bond-length alternation of butadiene are converged to better than one m\AA\ with just a few thousand determinants, to values very close to the corresponding CCSD(T) results. The combination of CIPSI expansion and VMC optimization represents an affordable tool for the determination of accurate ground-state geometries in quantum Monte Carlo

Excited states with selected CI-QMC: chemically accurate excitation energies and geometries

We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient is a robust protocol to obtain balanced ground- and excited-state Jastrow-Slater wave functions at a given geometry, and to maintain such a balanced description as we relax the structure in the excited state. We use determinantal components generated via a selected configuration interaction scheme which targets the same second-order perturbation energy correction for all states of interest at different geometries, and we fully optimize all variational parameters in the resultant Jastrow-Slater wave functions. Importantly, the excitation energies as well as the structural parameters in the ground and excited states are converged with very compact wave functions comprising few thousand determinants in a minimally augmented double-$\zeta$ basis set. These results are obtained already at the variational Monte Carlo level, the more accurate diffusion Monte Carlo method yielding only a small improvement in the adiabatic excitation energies. We find that matching Jastrow-Slater wave functions with similar variances can yield excitations compatible with our best estimates; however, the variance-matching procedure requires somewhat larger determinantal expansions to achieve the same accuracy, and it is less straightforward to adapt during structural optimization in the excited state.Comment: 11 pages, 4 figure

Low-Key Stationary and Mobile Tools for Probing the Atmospheric UHI Effect

The urban heat island (UHI) effect is created by a series of man-made surface modifications in urban areas that cause changes to the surface energy balance, resulting in higher urban surface air temperatures as compared with surrounding rural areas. Studying the UHI effect is highly amenable to hands-on undergraduate student research projects, because, among other reasons, there are low key measurement tools that allow accurate and regular stationary and mobile probing of air temperature. Here, we summarize the results of a student project at Texas A&M University that analyzed the atmospheric UHI of Bryan/College Station, a mid-size metro area in east Texas. Sling psychrometers were used for semi-regular twice daily stationary air temperature monitoring, and a low-cost electronic sensor and miniature data logger were used for mobile measurements. Stationary data from two similar, open mid-rise building locations showed typical UHI intensities of 0–2°C, while the mobile measurements identified situations with UHI intensities exceeding 6°C when traversing areas with high impervious surface fractions. Nighttime measurements showed the expected UHI intensity relations to wind speed and atmospheric pressure, while daytime data were more strongly related to urban morphology. The success of this research may encourage similar student projects that deliver baseline data to urban communities seeking to mitigate the UHI

The impact of the COVID-19 pandemic on an international rehabilitation study in MS: the CogEx experience

Pandemic restrictions have led to changes in therapy plans and disrupted rehabilitation services for people with multiple sclerosis. CogEx is an international, multicentre MS dual-intervention (cognitive rehabilitation, aerobic exercise) randomized, controlled rehabilitation trial confined to people with progressive disease. The primary outcome is cognition (processing speed).There are 11 treatment sites in six countries with participants required to make 27 site visits over 12 weeks. Collectively, the large, in-person demands of the trial, and the varying international policies for the containment of COVID-19, might disproportionately impact the administration of CogEx. During the first lockdown, all centres closed on average for 82.9 (SD = 24.3) days. One site was required to lockdown on two further occasions. One site remained closed for 16 months. Ten staff (19.2%) were required to quarantine and eight staff (15.4%) tested positive for COVID. 10 of 264 (3.8%) participants acquired COVID-19. All survived. The mean duration of enrollment delay has been [236.7 (SD = 214.5) days]. Restarting participants whose interventions were interrupted by the pandemic meant recalculating the intervention prescriptions for these individuals. While the impact of the pandemic on CogEx has been considerable, all study sites are again open. Participants and staff have shown considerable flexibility and resilience in keeping a complex, international endeavour running. The future in general remains uncertain in the midst of a pandemic, but there is cautious optimism the study will be completed with sufficient sample size to robustly evaluate our hypothesis and provide meaningful results to the MS community on the impact of these interventions on people with progressive MS. Trial registration: The trial was registered on September 20th 2018 at www.clinicaltrials.gov having identifier NCT03679468. Registration was performed before recruitment was initiated

The relationship between processing speed and verbal and non-verbal new learning and memory in progressive multiple sclerosis

Objective: Processing speed (PS) deficits are the most common cognitive deficits in multiple sclerosis (MS), followed by learning and memory deficits, and are often an early cognitive problem. It has been argued that impaired PS is a primary consequence of MS, which in turn decreases learning. The current analysis examined the association between PS and learning in a large cohort of individuals with progressive MS. Methods: Baseline data from a randomized clinical trial on rehabilitation taking place at 11 centers across North America and Europe were analyzed. Participants included 275 individuals with clinically definite progressive MS (primary, secondary) consented into the trial. Results: Symbol Digit Modalities Test (SDMT) significantly correlated with California Verbal Learning Test-II (CVLT-II) (r = 0.21, p = 0.0003) and Brief Visuospatial Memory Test–Revised (BVMT-R) (r = 0.516, p < 0.0001). Receiver operating characteristic (ROC) analysis of the SDMT z score to distinguish between impaired and non-impaired CVLT-II performance demonstrated an area under the curve (AUC) of 0.61 (95% confidence interval (CI): 0.55–0.68) and a threshold of −1.62. ROC analysis between SDMT and BVMT-R resulted in an AUC of 0.77 (95% CI: 0.71–0.83) and threshold of −1.75 for the SDMT z score to predict impaired BVMT-R. Conclusion: Results indicate little ability beyond chance to predict CVLT-II from SDMT (61%), albeit statistically significant. In contrast, there was a 77% chance that the model could distinguish between impaired and non-impaired BVMT-R. Several potential explanations are discussed

Evolution of Endoscopic Lesions in Steroid-Refractory Acute Severe Ulcerative Colitis Responding to Infliximab or Cyclosporine

BACKGROUND/AIMS: Few data on the evolution of endoscopic findings are available in patients with acute severe ulcerative colitis (ASUC). The aim of this study was to describe this evolution in a prospective cohort. METHODS: Patients admitted for a steroid-refractory ASUC and included in a randomized trial comparing infliximab and cyclosporine were eligible if they achieved steroid-free clinical remission at day 98. Flexible sigmoidoscopies were performed at baseline, days 7, 42 and 98. Ulcerative colitis endoscopic index of severity (UCEIS) and its sub-scores - vascular pattern, bleeding and ulceration/erosion - were post-hoc calculated. Global endoscopic remission was defined by a UCEIS of 0, and partial endoscopic remission by any UCEIS sub-score of 0. RESULTS: Among the 55 patients analyzed (29 infliximab and 26 cyclosporine), 49 (83%) had UCEIS >= 6 at baseline at baseline. Partial endoscopic remission rates were higher for bleeding than for vascular pattern and for ulcerations/erosions at day 7 (20% vs. 4% and 5% (n = 55); p CONCLUSION: In steroid-refractory ASUC patients responding to a second-line medical therapy, endoscopic remission process started with bleeding remission and was not achieved in half the patients at day 98 for vascular pattern. Infliximab provided a higher endoscopic remission rate than cyclosporine at day 98.Peer reviewe

US Cosmic Visions: New Ideas in Dark Matter 2017: Community Report

This white paper summarizes the workshop "U.S. Cosmic Visions: New Ideas in Dark Matter" held at University of Maryland on March 23-25, 2017.Comment: 102 pages + reference

Socioeconomic Inequalities in Newborn Care During Facility and Home Deliveries: A Cross Sectional Analysis of Data from Demographic Surveillance Sites in Rural Bangladesh, India and Nepal

Background: In Bangladesh, India and Nepal, neonatal outcomes of poor infants are considerably worse than those of better-off infants. Understanding how these inequalities vary by country and place of delivery (home or facility) will allow targeting of interventions to those who need them most. We describe socio-economic inequalities in newborn care in rural areas of Bangladesh, Nepal and India for all deliveries and by place of delivery. Methods: We used data from surveillance sites in Bangladesh, India and from Makwanpur and Dhanusha districts in Nepal, covering periods from 2001 to 2011. We used literacy (ability to read a short text) as indicator of socioeconomic status. We developed a composite score of nine newborn care practices (score range 0–9 indicating infants received no newborn care to all nine newborn care practices). We modeled the effect of literacy and place of delivery on the newborn care score and on individual practices. Results: In all study sites (60,078 deliveries in total), use of facility delivery was higher among literate mothers. In all sites, inequalities in newborn care were observed: the difference in new born care between literate and illiterate ranged 0.35–0.80. The effect of literacy on the newborn care score reduced after adjusting for place of delivery (range score difference literate-illiterate: 0.21–0.43). Conclusion: Socioeconomic inequalities in facility care greatly contribute to inequalities in newborn care. Improving newborn care during home deliveries and improving access to facility care are a priority for addressing inequalities in newborn care and newborn mortality