Existence of a minimizer for the quasi-relativistic Kohn-Sham model

We study the standard and extended Kohn-Sham models for quasi-relativistic N-electron Coulomb systems; that is, systems where the kinetic energy of the electrons is given by the quasi-relativistic operator $$sqrt{-alpha^{-2}Delta_{x_n}+alpha^{-4}}-alpha^{-2}.$$ For spin-unpolarized systems in the local density approximation, we prove existence of a ground state (or minimizer) provided that the total charge $Z_{m tot}$ of K nuclei is greater than N-1 and that $Z_{m tot}$ is smaller than a critical charge $Z_{m c}=2 alpha^{-1} pi^{-1}$

Abstract Criteria for Multiple Solutions to Nonlinear Coupled Equations Involving Magnetic Schrodinger Operators

We consider a system of nonlinear coupled equations involving magnetic Schrodinger operators and general potentials. We provide a criteria for the existence of multiple solutions to these equations. As special cases we get the classical results on existence of innitely many distinct solutions within Hartree and Hartree-Fock theory of atoms and molecules subject to an external magnetic fields. We also extend recent results within this theory, including Coulomb system with a constant magnetic field, a decreasing magnetic field and a physically measurable magnetic field

Solutions to quasi-relativistic multi-configurative Hartree-Fock equations in quantum chemistry

We establish existence of infinitely many distinct solutions to the multi-configurative Hartree-Fock type equations for N-electron Coulomb systems with quasi-relativistic kinetic energy for the n th electron. Finitely many of the solutions are interpreted as excited states of the molecule. Moreover, we prove existence of a ground state. The results are valid under the hypotheses that the total charge Z of K nuclei is greater than N-1 and that Z is smaller than a critical charge. The proofs are based on a new application of the Lions-Fang-Ghoussoub critical point approach to nonminimal solutions on a complete analytic Hilbert-Riemann manifold

Schrödinger equations with magnetic fields and Hardy-Sobolev critical exponents

This article is motivated by problems in astrophysics. We consider nonlinear Schrödinger equations and related systems with magnetic fields and Hardy-Sobolev critical exponents. Under proper conditions, existence of ground state solutions to these equations and systems are established

Maximum ionization in restricted and unrestricted Hartree-Fock theory

In this paper, we investigate the maximum number of electrons that can be bound to a system of nuclei modelled by Hartree-Fock theory. We consider both the Restricted and Unrestricted Hartree-Fock models. We are taking a non-existence approach (necessary but not sufficient), in other words we are finding an upper bound on the maximum number of electrons. In giving a detailed account of the proof of Lieb’s bound [Theorem 1, Phys. Rev. A 29 (1984), 3018] for the Hartree-Fock models we establish several new auxiliary results, furthermore we propose a condition that, if satisfied, will give an improved upper bound on the maximum number of electrons within the Restricted Hartree-Fock model. For two-electron atoms we show that the latter condition holds

Stiefel and Grassmann manifolds in Quantum Chemistry

We establish geometric properties of Stiefel and Grassmann manifolds which arise in relation to Slater type variational spaces in many-particle Hartree-Fock theory and beyond. In particular, we prove that they are analytic homogeneous spaces and submanifolds of the space of bounded operators on the single-particle Hilbert space. As a by-product we obtain that they are complete Finsler manifolds. These geometric properties underpin state-of-the-art results on existence of solutions to Hartree-Fock type equations.Comment: 23 page

Exploration of new multivariate spectral calibration algorithms.

A variety of multivariate calibration algorithms for quantitative spectral analyses were investigated and compared, and new algorithms were developed in the course of this Laboratory Directed Research and Development project. We were able to demonstrate the ability of the hybrid classical least squares/partial least squares (CLSIPLS) calibration algorithms to maintain calibrations in the presence of spectrometer drift and to transfer calibrations between spectrometers from the same or different manufacturers. These methods were found to be as good or better in prediction ability as the commonly used partial least squares (PLS) method. We also present the theory for an entirely new class of algorithms labeled augmented classical least squares (ACLS) methods. New factor selection methods are developed and described for the ACLS algorithms. These factor selection methods are demonstrated using near-infrared spectra collected from a system of dilute aqueous solutions. The ACLS algorithm is also shown to provide improved ease of use and better prediction ability than PLS when transferring calibrations between near-infrared calibrations from the same manufacturer. Finally, simulations incorporating either ideal or realistic errors in the spectra were used to compare the prediction abilities of the new ACLS algorithm with that of PLS. We found that in the presence of realistic errors with non-uniform spectral error variance across spectral channels or with spectral errors correlated between frequency channels, ACLS methods generally out-performed the more commonly used PLS method. These results demonstrate the need for realistic error structure in simulations when the prediction abilities of various algorithms are compared. The combination of equal or superior prediction ability and the ease of use of the ACLS algorithms make the new ACLS methods the preferred algorithms to use for multivariate spectral calibrations

Prevalence, associated factors and outcomes of pressure injuries in adult intensive care unit patients: the DecubICUs study

Funder: European Society of Intensive Care Medicine; doi: http://dx.doi.org/10.13039/501100013347Funder: Flemish Society for Critical Care NursesAbstract: Purpose: Intensive care unit (ICU) patients are particularly susceptible to developing pressure injuries. Epidemiologic data is however unavailable. We aimed to provide an international picture of the extent of pressure injuries and factors associated with ICU-acquired pressure injuries in adult ICU patients. Methods: International 1-day point-prevalence study; follow-up for outcome assessment until hospital discharge (maximum 12 weeks). Factors associated with ICU-acquired pressure injury and hospital mortality were assessed by generalised linear mixed-effects regression analysis. Results: Data from 13,254 patients in 1117 ICUs (90 countries) revealed 6747 pressure injuries; 3997 (59.2%) were ICU-acquired. Overall prevalence was 26.6% (95% confidence interval [CI] 25.9–27.3). ICU-acquired prevalence was 16.2% (95% CI 15.6–16.8). Sacrum (37%) and heels (19.5%) were most affected. Factors independently associated with ICU-acquired pressure injuries were older age, male sex, being underweight, emergency surgery, higher Simplified Acute Physiology Score II, Braden score 3 days, comorbidities (chronic obstructive pulmonary disease, immunodeficiency), organ support (renal replacement, mechanical ventilation on ICU admission), and being in a low or lower-middle income-economy. Gradually increasing associations with mortality were identified for increasing severity of pressure injury: stage I (odds ratio [OR] 1.5; 95% CI 1.2–1.8), stage II (OR 1.6; 95% CI 1.4–1.9), and stage III or worse (OR 2.8; 95% CI 2.3–3.3). Conclusion: Pressure injuries are common in adult ICU patients. ICU-acquired pressure injuries are associated with mainly intrinsic factors and mortality. Optimal care standards, increased awareness, appropriate resource allocation, and further research into optimal prevention are pivotal to tackle this important patient safety threat