Compositional semantics of dataflow networks with query-driven communication of exact values

We develop and study the concept of dataflow process networks as used for exampleby Kahn to suit exact computation over data types related to real numbers, such as continuous functions and geometrical solids. Furthermore, we consider communicating these exact objectsamong processes using protocols of a query-answer nature as introduced in our earlier work. This enables processes to provide valid approximations with certain accuracy and focusing on certainlocality as demanded by the receiving processes through queries. We define domain-theoretical denotational semantics of our networks in two ways: (1) directly, i. e. by viewing the whole network as a composite process and applying the process semantics introduced in our earlier work; and (2) compositionally, i. e. by a fixed-point construction similarto that used by Kahn from the denotational semantics of individual processes in the network. The direct semantics closely corresponds to the operational semantics of the network (i. e. it iscorrect) but very difficult to study for concrete networks. The compositional semantics enablescompositional analysis of concrete networks, assuming it is correct. We prove that the compositional semantics is a safe approximation of the direct semantics. Wealso provide a method that can be used in many cases to establish that the two semantics fully coincide, i. e. safety is not achieved through inactivity or meaningless answers. The results are extended to cover recursively-defined infinite networks as well as nested finitenetworks. A robust prototype implementation of our model is available

Relativistic Real-Time Methods

Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of these laser-driven processes, which almost inevitably involve non-linear light-matter interactions and non-equilibrium electron dynamics, is challenging and requires a common effort of theory and experiment. Real-time electronic structure methods provide the most straightforward way to simulate experiments and to gain insights into non-equilibrium electronic processes. In this Chapter, we summarize the fundamental theory underlying the relativistic particle-field interaction Hamiltonian as well as equation-of-motion for exact-state wave function in terms of the one- and two-electron reduced density matrix. Further, we discuss the relativistic real-time electron dynamics mean-field methods with an emphasis on Density-Functional Theory and Gaussian basis, starting from the four-component (Dirac) picture and continue to the two-component (Pauli) picture, where we introduce various flavours of modern exact two-component (X2C) Hamiltonians for real-time electron dynamics. We also overview several numerical techniques for real-time propagation and signal processing in quantum electron dynamics. We close this Chapter by listing selected applications of real-time electron dynamics to frequency-resolved and time-resolved spectroscopies

Modeling geometric rules in object based models:an XML / GML approach

Most object-based approaches to Geographical Information Systems (GIS) have concentrated on the representation of geometric properties of objects in terms of fixed geometry. In our road traffic marking application domain we have a requirement to represent the static locations of the road markings but also enforce the associated regulations, which are typically geometric in nature. For example a give way line of a pedestrian crossing in the UK must be within 1100-3000 mm of the edge of the crossing pattern. In previous studies of the application of spatial rules (often called 'business logic') in GIS emphasis has been placed on the representation of topological constraints and data integrity checks. There is very little GIS literature that describes models for geometric rules, although there are some examples in the Computer Aided Design (CAD) literature. This paper introduces some of the ideas from so called variational CAD models to the GIS application domain, and extends these using a Geography Markup Language (GML) based representation. In our application we have an additional requirement; the geometric rules are often changed and vary from country to country so should be represented in a flexible manner. In this paper we describe an elegant solution to the representation of geometric rules, such as requiring lines to be offset from other objects. The method uses a feature-property model embraced in GML 3.1 and extends the possible relationships in feature collections to permit the application of parameterized geometric constraints to sub features. We show the parametric rule model we have developed and discuss the advantage of using simple parametric expressions in the rule base. We discuss the possibilities and limitations of our approach and relate our data model to GML 3.1. © 2006 Springer-Verlag Berlin Heidelberg

X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix

Published version. Source at http://doi.org/10.1039/c5cp03712c.The solution of the Liouville–von Neumann equation in the relativistic Dirac–Kohn–Sham density matrix formalism is presented and used to calculate X-ray absorption cross sections. Both dynamical relaxation effects and spin–orbit corrections are included, as demonstrated by calculations of the X-ray absorption of SF6 near the sulfur L2,3-edges. We also propose an analysis facilitating the interpretation of spectral transitions from real-time simulations, and a selective perturbation that eliminates nonphysical excitations that are artifacts of the finite basis representation

Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory

Accepted manuscript, submitted to Journal of Chemical Theory and Computation: https://pubs.acs.org/action/doSearch?AllField=Journal+of+Chemical+Theory+and+Computation.We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require discrete Fourier transforms of the electric dipole moment. The spectral resolution is determined by the total propagation time, i.e. the trajectory length of the dipole moment, causing a high computational cost. Our developed method uses function fitting on shorter trajectories of the dipole moment, achieving arbitrary spectral resolution through extrapolation. Numerical testing shows that the fitting method can reproduce high-resolution spectra using short dipole trajectories. The method converges with as little as 100 a.u. dipole trajectories for some systems, though the difficulty converging increases with the spectral density. We also introduce an error estimate of the fit, reliably assessing its convergence and hence the quality of the approximated spectrum

Exact two-component TDDFT with simple two-electron picture-change corrections: X-ray absorption spectra near L- and M-edges of four-component quality at two-component cost

X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivities. However, the theoretical modeling of XAS is a challenging task since XAS spectra feature a fine structure due to scalar (SC) and spin-orbit (SO) relativistic effects, in particular near L and M absorption edges. While full four-component (4c) calculations of XAS are nowadays feasible, there is still interest in developing approximate relativistic methods that enable XAS calculations at the two-component (2c) level while maintaining the accuracy of the parent 4c approach. In this article we present theoretical and numerical insights into two simple yet accurate 2c approaches based on an (extended) atomic mean-field exact two-component Hamiltonian framework, (e)amfX2C, for the calculation of XAS using linear eigenvalue and damped response time-dependent density functional theory (TDDFT). In contrast to the commonly used one-electron X2C (1eX2C) Hamiltonian, both amfX2C and eamfX2C account for the SC and SO two-electron and exchange-correlation picture-change (PC) effects that arise from the X2C transformation. As we demonstrate on L- and M-edge XAS spectra of transition metal and actinide compounds, the absence of PC corrections in the 1eX2C approximation results in a substantial overestimation of SO splittings, whereas (e)amfX2C Hamiltonians reproduce all essential spectral features such as shape, position, and SO splitting of the 4c references in excellent agreement, while offering significant computational savings. Therefore, the (e)amfX2C PC correction models presented here constitute reliable relativistic 2c quantum-chemical approaches for modeling XAS. © 2023 The Authors. Published by American Chemical Society.2/0135/21; NN4654K; Ministerstvo Školství, Mládeže a Tělovýchovy, MŠMT: RP/CPS/2022/007; Agentúra na Podporu Výskumu a Vývoja, APVV: APVV-19-0516, APVV-21-0497; Norges Forskningsråd: 262695, 314814, 315822; Horizon 2020: 945478, SASPRO

Determining peak altitude on maps, books and cartographic materials : multidisciplinary implications

Mountain peaks and their altitude have been of interest to researchers across disciplines. Measurement methods and techniques have changed and developed over the years, leading to more accurate measurements and, consequently, more accurate determination of peak altitudes. This research transpired due to the frequency of misstatements found in existing sources including books, maps, guidebooks and the Internet. Such inaccuracies have the potential to create controversy, especially among peak‐baggers in pursuit of climbing the highest summits. The Polish Sudetes Mountains were selected for this study; 24 summits in the 14 mesoregions were measured. Measurements were obtained employing the global navigation satellite system (GNSS) and light detection and ranging (LiDAR), both modern and highly precise techniques. Moreover, to determine the accuracy of measurements, several of the summits were measured using a mobile phone as an additional method. We compare GNSS vs. LiDAR and verify the level of confidence of peak heights obtained by automatic methods from LiDAR data alone. The GNSS receiver results showed a discrepancy of approximately 10 m compared with other information sources examined. Findings indicate that the heights of peaks presented in cartographic materials are inaccurate, especially in lesser‐known mountain ranges. Furthermore, among all the mountain ranges examined, the results demonstrated that five of the summits were no longer classed as the highest, potentially impacting tourist percep-tions and subsequent visitation. Overall, due to the topographical relief characteristics and varying vegetation cover of mountains, we argue that the re‐measuring procedure should comprise two steps: (1) develop high‐resolution digital elevation models (DEMs) based on LiDAR; (2) assumed heights should be measured using precise GNSS receivers. Unfortunately, due to the time constraints and the prohibitive costs of GNSS, LiDAR continues to be the most common source of new altitude data

Effect of angiotensin-converting enzyme inhibitor and angiotensin receptor blocker initiation on organ support-free days in patients hospitalized with COVID-19

IMPORTANCE Overactivation of the renin-angiotensin system (RAS) may contribute to poor clinical outcomes in patients with COVID-19. Objective To determine whether angiotensin-converting enzyme (ACE) inhibitor or angiotensin receptor blocker (ARB) initiation improves outcomes in patients hospitalized for COVID-19. DESIGN, SETTING, AND PARTICIPANTS In an ongoing, adaptive platform randomized clinical trial, 721 critically ill and 58 non–critically ill hospitalized adults were randomized to receive an RAS inhibitor or control between March 16, 2021, and February 25, 2022, at 69 sites in 7 countries (final follow-up on June 1, 2022). INTERVENTIONS Patients were randomized to receive open-label initiation of an ACE inhibitor (n = 257), ARB (n = 248), ARB in combination with DMX-200 (a chemokine receptor-2 inhibitor; n = 10), or no RAS inhibitor (control; n = 264) for up to 10 days. MAIN OUTCOMES AND MEASURES The primary outcome was organ support–free days, a composite of hospital survival and days alive without cardiovascular or respiratory organ support through 21 days. The primary analysis was a bayesian cumulative logistic model. Odds ratios (ORs) greater than 1 represent improved outcomes. RESULTS On February 25, 2022, enrollment was discontinued due to safety concerns. Among 679 critically ill patients with available primary outcome data, the median age was 56 years and 239 participants (35.2%) were women. Median (IQR) organ support–free days among critically ill patients was 10 (–1 to 16) in the ACE inhibitor group (n = 231), 8 (–1 to 17) in the ARB group (n = 217), and 12 (0 to 17) in the control group (n = 231) (median adjusted odds ratios of 0.77 [95% bayesian credible interval, 0.58-1.06] for improvement for ACE inhibitor and 0.76 [95% credible interval, 0.56-1.05] for ARB compared with control). The posterior probabilities that ACE inhibitors and ARBs worsened organ support–free days compared with control were 94.9% and 95.4%, respectively. Hospital survival occurred in 166 of 231 critically ill participants (71.9%) in the ACE inhibitor group, 152 of 217 (70.0%) in the ARB group, and 182 of 231 (78.8%) in the control group (posterior probabilities that ACE inhibitor and ARB worsened hospital survival compared with control were 95.3% and 98.1%, respectively). CONCLUSIONS AND RELEVANCE In this trial, among critically ill adults with COVID-19, initiation of an ACE inhibitor or ARB did not improve, and likely worsened, clinical outcomes. TRIAL REGISTRATION ClinicalTrials.gov Identifier: NCT0273570