Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional

We present a method for obtaining outer valence quasiparticle excitation energies from a DFT-based calculation, with accuracy that is comparable to that of many-body perturbation theory within the GW approximation. The approach uses a range-separated hybrid density functional, with asymptotically exact and short-range fractional Fock exchange. The functional contains two parameters - the range separation and the short-range Fock fraction. Both are determined non-empirically, per system, based on satisfaction of exact physical constraints for the ionization potential and many-electron self-interaction, respectively. The accuracy of the method is demonstrated on four important benchmark organic molecules: perylene, pentacene, 3,4,9,10-perylene-tetracarboxylic-dianydride (PTCDA) and 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA). We envision that for finite systems the approach could provide an inexpensive alternative to GW, opening the door to the study of presently out of reach large-scale systems

Закономерности накопления водорода в титановом сплаве ВТ1-0 при электролитическом и газофазном наводороживании

В настоящем исследовании я изучил макроскопические свойства титанового сплава (BT1-0) и его свойства в субмикронной структуре, а также способы определения количества, распределения и состояния накопленного водорода для разработки методов предотвращения водородного охрупчивания.In the present study, I studied the macroscopic properties of titanium alloy (BT1-0) and its properties under submicron structure, and how to determine the quantity, distribution and state of accumulated hydrogen to develop methods for preventing hydrogen embrittlement

Информационная система учета и анализа закупок ООО «Ярче»

Объектом исследования является документооборот производственных процессов. Целью работы – создание информационной системы учета и анализа закупок ООО "Ярче". В процессе исследования проводились: изучение структуры и документооборота ООО "Ярче", а также специфики работы отдела закупок, теоретический анализ, обзор аналогов, проектирование и разработка информационной системы, анализ проявлений вредных и опасных факторов. В результате исследования разработана информационная система, реализующая следующие функции: учет закупок, оценка надежности поставщиков, планирование закупок, анализ выполнения закупок. Реализовано 4 справочника, 4 документа с печатными формами, 8 отчетов, 1 регистр.The object of the study is the workflow of production processes. The aim of the work is to create an information system for accounting and analysis of purchases of Yarche LLC. In the course of the study, the study of the structure and workflow of Yarche LLC, as well as the specifics of the procurement department, theoretical analysis, review of analogues, design and development of an information system, analysis of the manifestations of harmful and dangerous factors, were conducted. As a result of the study, an information system has been developed that implements the functions: accounting of purchases, assessment of the reliability of suppliers, planning of purchases, analysis of the implementation of purchases. 4 reference books, 4 documents with printed forms, 8 reports, 1 register

Current-Density Functional Theory of the Response of Solids

The response of an extended periodic system to a homogeneous field (of wave-vector $q=0$) cannot be obtained from a $q=0$ time-dependent density functional theory (TDDFT) calculation, because the Runge-Gross theorem does not apply. Time-dependent {\em current}-density functional theory is needed and demonstrates that one key ingredient missing from TDDFT is the macroscopic current. In the low-frequency limit, in certain cases, density polarization functional theory is recovered and a formally exact expression for the polarization functional is given.Comment: 5 pages, accepted in PR

Sequential decoupling of negative-energy states in Douglas-Kroll-Hess theory

Here, we review the historical development, current status, and prospects of Douglas--Kroll--Hess theory as a quantum chemical relativistic electrons-only theory.Comment: 15 page

Realisation of the guidelines for faculty-internal exams at the Department of General Medicine at the University of Munich

Graded exams are prerequisites for the admission to the medical state examination. Accordingly the exams must be of good quality in order to allow benchmarking with the faculty and between different universities. Criteria for good quality need to be considered - namely objectivity, validity and reliability. The guidelines for the processing of exams published by the GMA are supposed to help maintaining those criteria. In 2008 the Department of General Medicine at the University of Munich fulfils only 14 of 18 items. A review process, appropriate training of the staff and the introduction of the IMSm software were the main changes that helped to improve the ‘GMA-score’ to 30 fulfilled items. We see the introduction of the IMSm system as our biggest challenge ahead. IMSm helps to streamline the necessary workflow and improves their quality (e.g. by the detection of cueing, item analysis). Overall, we evaluate the steps to improve the exam process as very positive. We plan to engage co-workers outside the department to assist in the various review processes in the future. Furthermore we think it might be of value to get into contact with other departments and faculties to benefit from each other’s question pools

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations

CCL25/CCR9 Interactions Regulate Large Intestinal Inflammation in a Murine Model of Acute Colitis

CCL25/CCR9 is a non-promiscuous chemokine/receptor pair and a key regulator of leukocyte migration to the small intestine. We investigated here whether CCL25/CCR9 interactions also play a role in the regulation of inflammatory responses in the large intestine.Acute inflammation and recovery in wild-type (WT) and CCR9(-/-) mice was studied in a model of dextran sulfate sodium (DSS)-induced colitis. Distribution studies and phenotypic characterization of dendritic cell subsets and macrophage were performed by flow cytometry. Inflammatory bowel disease (IBD) scores were assessed and expression of inflammatory cytokines was studied at the mRNA and the protein level.CCL25 and CCR9 are both expressed in the large intestine and are upregulated during DSS colitis. CCR9(-/-) mice are more susceptible to DSS colitis than WT littermate controls as shown by higher mortality, increased IBD score and delayed recovery. During recovery, the CCR9(-/-) colonic mucosa is characterized by the accumulation of activated macrophages and elevated levels of Th1/Th17 inflammatory cytokines. Activated plasmacytoid dendritic cells (DCs) accumulate in mesenteric lymph nodes (MLNs) of CCR9(-/-) animals, altering the local ratio of DC subsets. Upon re-stimulation, T cells isolated from these MLNs secrete significantly higher levels of TNFα, IFNγ, IL2, IL-6 and IL-17A while down modulating IL-10 production.Our results demonstrate that CCL25/CCR9 interactions regulate inflammatory immune responses in the large intestinal mucosa by balancing different subsets of dendritic cells. These findings have important implications for the use of CCR9-inhibitors in therapy of human IBD as they indicate a potential risk for patients with large intestinal inflammation