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Error Estimates of Some Numerical Atomic Orbitals in Molecular Simulations

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Communications in Computational Physics 2015年第6期18卷 125-146页

作者： Huajie Chen reinhold schneider Zentrum Mathematik Technische Universitat MunchenBoltzmannstraße 385747 GarchingGermany Institut fur Mathematik Technische Universitat BerlinStraße des 17.Juni 136D-10623 BerlinGermany

Numerical atomic orbitals have been successfully used in molecular simulations as a basis set,which provides a nature,physical description of the electronic states and is suitable for ■(N)calculations based on the strictly localized *** paper presents a numerical analysis for some simplified atomic orbitals,with polynomial-type and confined Hydrogen-like radial basis functions *** give some a priori error estimates to understand why numerical atomic orbitals are computationally efficient in electronic structure calculations.

关键词： Kohn-Sham density functional theory numerical atomic orbitals Slater-type orbitals a priori error estimate

Heat Treatment and Properties of Nitrogen Alloyed, Martensitic, Corrosion-resistant Steels

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材料热处理学报 2004年第5期25卷 582-587页

作者： reinhold schneider Klaus Sammt Roland Rabitsch Michael Haspel BOHLER Edelstahl GmbH Kapfenberg Austria

This paper gives a short introduction to the typical process route and material properties of these steels in comparison to standard martensitic corrosion-resistant steels. The typical response of these steels to various heat treatment parameters is shown and explained using the three grades M333, N360 and M340 (all made by Bohler Edelstahl GmbH) as examples, and the physical metallurgy of these steels and its consequences for practical heat treatment is explained. The correlation between tempering parameters and their effect on the toughness and corrosion properties is explained in particular detail, showing that these new steels not only offer far better property combinations under the usual heat treatment parameters than standard martensitic corrosion-resistant steels, but that they also open the door to extending heat treatment combinations and properties.

关键词：热处理高氮钢马氏体钢抗腐蚀钢

DIRECT MINIMIZATION FOR CALCULATING INVARIANT SUBSPACES IN DENSITY FUNCTIONAL COMPUTATIONS OF THE ELECTRONIC STRUCTURE

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Journal of Computational Mathematics 2009年第2期27卷 360-387页

作者： reinhold schneider Thorsten Rohwedder Alexey Neelov Johannes Blauert Institute for Mathematics Technical University BerlinStraβe des 17.Juni 13510623 BerlinGermany Institute of Physics University of BaselKlingelbergstrasse 824056 BaselSwitzerland Institute for Mathematics Technical University BerlinStraβe des 17. Juni 13510623 BerlinGermany

In this article, we analyse three related preconditioned steepest descent algorithms, which are partially popular in Hartree-Fock and Kohn-Sham theory as well as invariant subspace computations, from the viewpoint of minimization of the corresponding functionals, constrained by orthogonality conditions. We exploit the geometry of the admissible manifold, i.e., the invariance with respect to unitary transformations, to reformulate the problem on the Grassmann manifold as the admissible set. We then prove asymptotical linear convergence of the algorithms under the condition that the Hessian of the corresponding Lagrangian is elliptic on the tangent space of the Grassmann manifold at the minimizer.

关键词： Eigenvalue computation Grassmann manifolds Optimization Orthogonalityconstraints Hartree-Fock theory Density functional theory PINVIT

Changes in children’s cardiorespiratory fitness and body mass index over the course of the COVID‑19 pandemic:a 34‑month longitudinal study of 331 primary school children

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World Journal of Pediatrics 2024年第2期20卷 185-188页

作者： Gerald Jarnig reinhold Kerbl Mireille N.M.van Poppel Institute of Human Movement Science Sport and HealthUniversity of GrazMozartgasse 148010 GrazAustria Department of Pediatrics and Adolescent Medicine LKH Hochsteiermark8700 LeobenAustria

In late 2019,heavy restrictions were enforced on public activities worldwide to diminish the spread of the severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)virus[1].These restrictions,which included school closures and strictly limited sports and leisure opportunities,particularly impacted children and adolescents[2].Lifestyle changes in children and adolescents led to reduced physical activity levels[2,3],increased sedentary behavior[3,4],changes in eating habits,and changes in sleep habits[3].

关键词： respiratory acute children

Textile-Based Sensors for Inspection of Composite Materials

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材料科学与工程（中英文B版） 2020年第2期10卷 74-83页

作者： reinhold schneider Sabine Frick Angelika Lenz Yavuz Caydamli Philipp Arnold German Institutes of Textile and Fibre Research(DITF) Körschtalstr.26Denkendorf D-73770Germany University of Stuttgart Institute of Polymer Chemistry(IPOC)Pfaffenwaldring 55Stuttgart D-70569Germany University of Stuttgart Institute for System Dynamics(ISYS)Waldburgstr.19Stuttgart D-70563Germany

The monitoring of mechanical deformation and damage of composite materials is normally performed by established analytical methods,such as strain gauges and optical and piezoelectric ***,large areas outside of the measuring cell remain unconsidered.A large-area sensitive sensor for composites is presented,which is simply generated by printing a carbon layer on the reinforcing glass fiber fabrics or on any composite *** printed sensors enable to determine mechanical deformations and damages of the entire component and it responds with a measurable electrical resistance to external tension or pressure without any *** strongest influence on sensor signal was identified with low carbon concentration and thin *** sensors signal linearly correlates with the degree of deformation and bending velocity whereas bending direction can be identified through signal change under residual tensile stress or compressive stress.

关键词： Textile sensor carbon black printing coating composites bending ohmic resistance

基于玻璃毛细管的大气环境MeV质子微束的产生与测量

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物理学报 2024年第10期73卷 143-152页

作者：万城亮潘俞舟朱丽萍李鹏飞张浩文赵卓彦袁华樊栩宏孙文胜杜战辉陈乾崔莹廖天发魏晓慧王天琦陈熙萌李公平 reinhold Schuch 张红强兰州大学核科学与技术学院兰州730000 兰州大学基础医学院兰州730000 哈尔滨工程大学核科学与技术学院哈尔滨150001 南通大学理学院南通226019 惠州学院电子信息与电气工程学院惠州516067 哈尔滨工业大学空间环境与物质科学研究院哈尔滨150006 兰州大学稀有同位素前沿科学中心兰州730000 斯德哥尔摩大学物理系斯德哥尔摩S-10691

本文采用玻璃毛细管产生了大气环境中工作的2.5 MeV质子外束微束,并对束斑直径及能量分布随玻璃毛细管与束流方向之间角度(倾角)变化进行测量.测量结果表明,在玻璃毛细管轴向与束流方向一致时(倾角为0°),产生的微束中存在保持初始入射... 详细信息

本文采用玻璃毛细管产生了大气环境中工作的2.5 MeV质子外束微束,并对束斑直径及能量分布随玻璃毛细管与束流方向之间角度(倾角)变化进行测量.测量结果表明,在玻璃毛细管轴向与束流方向一致时(倾角为0°),产生的微束中存在保持初始入射能量的直接穿透部分以及散射部分,其中直接穿透的质子占比最大,束斑直径也最大.随着玻璃毛细管倾角的增大,当其大于几何张角时,束斑直径变小,产生的微束全部为能量减小的散射部分,直接穿透质子消失.我们对质子在玻璃毛细管内传输时的内壁散射过程进行了模拟计算及离子轨迹分析,发现大角度的散射部分决定了形成的外束微束斑外围轮廓,而束斑中心区域由不与毛细管内壁产生任何作用的直接穿透离子构成,其大小由玻璃毛细管出口直径以及几何容许张角决定.采用玻璃毛细管产生的外束微束具有产生简单廉价,微束区域定位简单的特点,有望在辐射生物学、医学、材料等领域得到广泛应用.

关键词：离子外束微束 MeV质子锥形玻璃毛细管

Periprosthetic knee joint infection caused by Brucella melitensis which was first-osteoarticular brucellosis or osteoarthrosis:A case report

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World Journal of Clinical Cases 2023年第3期11卷 677-683页

作者： Thomas Stumpner Regina Kuhn Josef Hochreiter reinhold Ortmaier Department of Orthopaedic Surgery Ordensklinikum Linz Barmherzige SchwesternLinz 4010Austria

BACKGROUND Brucellosis is the most common zoonosis worldwide and is endemic in the Middle East,Africa,Asia,and Latin ***,it is uncommon in Central Europe,and periprosthetic infections caused by Brucella are therefore *** to the low prevalence and nonspecific clinical presentation of the disease,accurate diagnosis can be challenging;no gold standard currently exists for treating *** SUMMARY Here,we present a 68-year-old Afghan woman living in Austria with a periprosthetic knee infection caused by Brucella *** interval from total knee arthroplasty to septic loosening was five years.A profound medical history and examinations suggested that the patient had been suffering from unrecognized chronic osteoarticular brucellosis prior to total knee *** was successfully treated by two-stage revision surgery and combined antibiotic therapy over three *** Clinicians should consider brucellosis as a possible cause of chronic arthralgia and periprosthetic infection in patients originating from countries with a high brucellosis burden.

关键词： Brucellosis Arthroplasty Infection Osteoarticular Knee Case report

NK cell dysfunction in severe COVID-19:TGF-β-induced downregulation of integrin beta-2 restricts NK cell cytotoxicity

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Signal Transduction and Targeted Therapy 2022年第2期7卷 346-348页

作者： Joana Barros-Martins reinhold Förster Berislav Bošnjak Institute of Immunology Hannover Medical School30625 HannoverGermany Cluster of Excellence RESIST(EXC 2155) Hannover Medical School30625 HannoverGermany German Centre for Infection Research(DZIF) Partner site HannoverHannoverGermany

In a recent study published in Nature,Witkowski et *** that in patients with severe forms of coronavirus disease 2019(COVID-19)deranged tumor growth factor-beta(TGF-β)secretion counteracts interferon-alpha(IFN-α)-induced activation of NK cells by decreasing expression of transcription factor ***,NK cells fail to upregulate the adhesion molecule integrin beta-2(-ß2),which impedes their attachment to and killing of SARS-CoV-2 infected cells.

关键词： interferon cytotoxicity

Pancreatitis, panniculitis and polyarthritis syndrome: A case report

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World Journal of Clinical Cases 2023年第18期11卷 4412-4418页

作者： Hannes Pichler Thomas Stumpner Dietmar Schiller Martin Bischofreiter reinhold Ortmaier Department of Orthopedic Surgery Ordensklinikum Linz Barmherzige SchwesternVinzenzgruppe Center of Orthopedic ExcellenceTeaching HospitalParacelsus Medical University SalzburgLinz 4010Austria Department of Gastroenterology Ordensklinikum Linz Barmherzige SchwesternLinz 4010Austria

BACKGROUND Pancreatitis,panniculitis,and polyarthritis(PPP)syndrome is a rare form of pancreatic *** is characterized by bullous erythematous skin lesions and arthritis,and both are triggered by pancreatic *** cases have been described in the literature thus *** to the inconsistency in its clinical presentation,its diagnosis can be a *** therapy initiation is essential to reduce mortality;however,there is currently no gold standard for *** SUMMARY A 66-year-old polymorbid male patient presented with several superficial abscesses on both lower legs and painful swelling in the *** for septic arthritis and septic skin infection over several weeks *** general condition deteriorated gradually and worsened with sudden onset of abdominal pain.A diagnosis of necrotizing pancreatitis was *** subsequently underwent a laparotomy and drainage of the ***,our patient improved,and his abdominal complaints,knee pain,and dermal lesions *** PPP syndrome is rare and easily misdiagnosed,as abdominal symptoms may be delayed or *** should consider PPP syndrome if they encounter refractory panniculitis in combination with joint infection.

关键词： Pancreatitis Panniculitis Polyarthritis Pancreatitis,panniculitis,and polyarthritis syndrome Septic arthritis Case report