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Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies

npj Computational Materials 2019年第1期5卷 202-224页

作者： Thomas Olsen Christopher e.Patrick jefferson e.bates Adrienn Ruzsinszky Kristian S.Thygesen Computational Atomic-Scale Materials Design(CAMD) Department of PhysicsTechnical University of DenmarkKongens LyngbyDenmark Department of Physics University of WarwickCoventry CV47ALUK A.R.Smith Department of Chemistry and Fermentation Sciences Appalachian State UniversityBooneNC 28607USA Department of Physics Temple UniversityPhiladelphiaPA 19122USA Center for Nanostructured Graphene(CNG) Department of PhysicsTechnical University of DenmarkKongens LyngbyDenmark

We review the theory and application of adiabatic exchange–correlation(xc)-kernels for ab initio calculations of ground state energies and quasiparticle excitations within the frameworks of the adiabatic connection fluctuation dissipation theorem and Hedin’s equations,*** different xc-kernels,which are all rooted in the homogeneous electron gas,are introduced but hereafter we focus on the specific class of renormalized adiabatic kernels,in particular the rALDA and *** kernels drastically improve the description of short-range correlations as compared to the random phase approximation(RPA),resulting in significantly better correlation *** effect greatly reduces the reliance on error cancellations,which is essential in RPA,and systematically improves covalent bond energies while preserving the good performance of the RPA for dispersive *** quasiparticle energies,the xc-kernels account for vertex corrections that are missing in the GW *** this context,we show that the short-range correlations mainly correct the absolute band positions while the band gap is less affected in agreement with the known good performance of GW for the *** renormalized xc-kernels offer a rigorous extension of the RPA and GW methods with clear improvements in terms of accuracy at little extra computational cost.

关键词： adiabatic kernels quasi

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The 2015/16 el Nino-related glacier changes in the tropical Andes

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Frontiers of earth Science 2019年第2期13卷 422-429页

作者： Bijeesh Kozhikkodan VeeTTIL jefferson Cardia SIMOeS Department for Management of Science and Technology Development Ton Due Thang UniversityHo Chi Minh CityVietnam Faculty of environment and Labour Safety Ton Due Thang UniversityHo Chi Minh CityVietnam Centro Polar e Climatico Universidade Federal do Rio Grande do Sul (UFRGS)CEP91501-970 Porto AlegreBrazil

Significant changes in the area and snowline altitude of two glacierized mountains - Nevado Champara (Cordillera Blanca,Peru) and Cerro Tilata (Cordillera Real,Bolivia)- in the tropical Andes,before and after the recent el Nino in 2015/16 period,have been analysed using Sentinel 2A and Landsat *** is seen that the recent el Nino has been accompanied by higher fluctuation in glacier coverage on Nevado Champara and the loss of glacier coverage on Cerro Tilata was very high during the past 16 *** in snowline altitude of selected glaciers was very high after the 2015/16 el *** in the area covered by snow and ice during the La Nina periods were not enough to cover the ice loss occurred during the previous el Nino events and the strongest el Nino in 2015/ 16 was followed by a significant loss of ice-covered areas in the tropical *** resources in this region will be affected in the near future if the current trends in glacier decline *** strategies needs to be implemented to reduce the impacts of the continuing loss of glacierized on regional communities in the tropical Andean region.

关键词： eNSO tropical Andes glacier loss snowline altitude Sentinel 2A

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Refractory Black Carbon Results and a Method Comparison between Solid-state Cutting and Continuous Melting Sampling of a West Antarctic Snow and Firn Core

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Advances in Atmospheric Sciences 2020年第5期37卷 545-554页

作者： Luciano MARQUeTTO Susan KASPARI jefferson Cardia SIMOeS emil BABIK Department of Geological Sciences Central Washington UniversityEllensburgWashington 98926USA Polar and Climatic Center Federal University of Rio Grande do SulPorto AlegreRio Grande do Sul91509-900Brazil

This work presents the refractory black carbon(rBC)results of a snow and firn core drilled in West Antarctica(79°55'34.6"S,94°21'13.3"W)during the 2014?15 austral summer,collected by Brazilian researchers as part of the First Brazilian West Antarctic Ice Sheet *** core was drilled to a depth of 20 m,and we present the results of the first 8 m by comparing two subsampling methods—solid-state cutting and continuous melting—both with discrete *** core was analyzed at the Department of Geological Sciences,Central Washington University(CWU),WA,USA,using a single particle soot photometer(SP2)coupled to a CeTAC Marin-5 *** continuous melting system was recently assembled at CWU and these are its first *** also present experimental results regarding SP2 reproducibility,indicating that sample concentration has a greater influence than the analysis time on the reproducibility for low rBC concentrations,like those found in the Antarctic *** was carried out using mainly the rBC variation and sulfur,sodium and strontium as secondary parameters,giving the core 17 years(1998?2014).The data show a well-defined seasonality of rBC concentrations for these first meters,with geometric mean summer/fall concentrations of 0.016μg L^?1 and geometric mean winter/spring concentrations of 0.063μg L^?*** annual rBC concentration geometric mean was 0.029μg L^?1(the lowest of all rBC cores in Antarctica referenced in this work),while the annual rBC flux was 6.1μg m^?2 yr^?1(the lowest flux in West Antarctica records so far).

关键词： black carbon West Antarctica ice core single particle soot photometer

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Control of surface wettability via strain engineering

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Acta Mechanica Sinica 2013年第4期29卷 543-549页

作者： Wei Xiong jefferson Zhe Liu Zhi-Liang Zhang Quan-Shui Zheng Department of engineering Mechanics and Center for Nano and Micro Mechanics Tsinghua University Department of Mechanical and Aerospace engineering Monash University Department of Structural engineering Norwegian University of Science and Technology (NTNU)

Reversible control of surface wettability has wide applications in lab-on-chip systems, tunable optical lenses, and microfluidic tools. Using a graphene sheet as a sam- ple material and molecular dynamic simulations, we demon- strate that strain engineering can serve as an effective way to control the surface wettability. The contact angles 0 of water droplets on a graphene vary from 72.5° to 106° under biaxial strains ranging from -10% to 10% that are applied on the graphene layer. For an intrinsic hydrophilic surface （at zero strain）, the variation of 0 upon the applied strains is more sensitive, i.e., from 0° to 74.8°. Overall the cosines of the contact angles exhibit a linear relation with respect to the strains. In light of the inherent dependence of the contact an- gle on liquid-solid interfacial energy, we develop an analytic model to show the cos 0 as a linear function of the adsorption energy eads of a single water molecule over the substrate sur- face. This model agrees with our molecular dynamic results very well. Together with the linear dependence of eads on bi- axial strains, we can thus understand the effect of strains on the surface wettability. Thanks to the ease of reversibly ap- plying mechanical strains in micro/nano-electromechanical systems, we believe that strain engineering can be a promis- ing means to achieve the reversibly control of surface wetta- bility.

关键词： Wettability ~ Strain engineering ~ Molecular dy-namics simulation

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Assessing the Sustainability of Underground Space Usage——A Toolkit for Testing Possible Urban Futures

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Journal of Mountain Science 2011年第2期8卷 211-222页

作者： D.V.L.HUNT I.jefferson C.D.F.ROGeRS The University of Birmingham

A description of the future as it might be without forecasts, predictions and trend analysis can be referred to as a 'future scenario'. An abundance of scenarios literature exists in which numerous pictures have been painted of changed future worlds. However, upon closer inspection it becomes apparent that virtually all of this literature refers to changes occurring above ground, ignoring the inevitable consequences (or opportunities) for sustainable use of underground space, not least in densely populated urban areas, some of which may be underlain by complex geological conditions. This paper reports on the development (to date) of an 'Urban Futures' (UF) toolkit for sub-surface environments (including infrastructure and utilities) which, through use of 'key' questions 'sustainable' indicators and a 'contextual' narrative, allows for better definition and measured performance of underground space in the UK, both today and in the future. The toolkit explores possible uses for underground space within 4 plausible and well-cited future scenarios (i.e. New Sustainability Paradigm, Fortress World, Market Forces and Policy Reform). This forms part of a much larger generic toolkit which the UF research team are developing for exploring possible future scenarios over a range of UK urban regeneration case study areas.

关键词： urban futures toolkit underground space sustainability

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介孔活性炭制备、改性及吸附废水中重金属进展

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硅酸盐学报 2024年第1期52卷 333-346页

作者：冯博文洋刘丽 jefferson Mabounda 江西理工大学江西省矿业工程实验室江西赣州341000 江西理工大学资源与环境工程学院江西赣州341000 江西理工大学稀有稀土资源开发与利用省部共建教育部协同创新中心江西赣州341000

介孔活性炭作为一种具有高比表面积、大孔径和孔隙率体积、表面易于修饰、水热稳定性良好等特性的非硅基介孔功能材料,被广泛应用于催化、电化学、生物医药和吸附等诸多领域,成为国内外研究热点之一。本文综述了物理和化学活化法、硬模... 详细信息

介孔活性炭作为一种具有高比表面积、大孔径和孔隙率体积、表面易于修饰、水热稳定性良好等特性的非硅基介孔功能材料,被广泛应用于催化、电化学、生物医药和吸附等诸多领域,成为国内外研究热点之一。本文综述了物理和化学活化法、硬模板法、软模板法、溶胶-凝胶法制备介孔活性炭材料,比较了各种方法的优缺点,并阐述了非金属掺杂、过渡金属掺杂、稀有金属掺杂和表面功能化氧化改性对介孔活性炭材料进行结构改性和功能化方面的进展。另外,简述了介孔活性炭材料中在重金属污染中的去除应用,最后对介孔活性炭材料新的发展方向进行了展望。

关键词：介孔活性炭活化掺杂复合材料重金属

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急诊科反复喘息婴幼儿需要住院并接受呼吸支持治疗的预测因素

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中国当代儿科杂志 2021年第5期23卷 438-444页

作者： jefferson Antonio Buendía Ranniery Acuña-Cordero Carlos e Rodriguez-Martinez Department of Pharmacology and Toxicology School of MedicineResearch Group in Pharmacology and Toxicology(INFARTO)Universidad de AntioquiaMedellínColombia

目的反复喘息患者多为2岁以下的婴幼儿。在热带国家,对该人群住院期间接受呼吸支持治疗的风险的临床预测模型研究较少。该研究旨在评估就诊于哥伦比亚急诊科的反复喘息婴幼儿需要住院并接受呼吸支持治疗的临床预测因素。方法该研究是一... 详细信息

目的反复喘息患者多为2岁以下的婴幼儿。在热带国家,对该人群住院期间接受呼吸支持治疗的风险的临床预测模型研究较少。该研究旨在评估就诊于哥伦比亚急诊科的反复喘息婴幼儿需要住院并接受呼吸支持治疗的临床预测因素。方法该研究是一项回顾性队列研究,纳入了2019年1~12月期间在哥伦比亚Rionegro的两个三级中心医院就诊的所有患有2次或2次以上喘息发作的婴幼儿(年龄均小于2岁)。主要结局指标是住院加呼吸支持治疗。采用多因素logistic回归模型确定需要住院并接受呼吸支持治疗的独立预测因素。结果共85名婴幼儿住院并接受呼吸支持治疗,其中34名(40%)予以高流量鼻导管吸氧,2名(2%)予以无创通气,6名(7%)予以机械通气,43名(51%)予以常规氧疗。多因素logistic回归模型分析显示,早产(OR=1.79,95%CI:1.04~3.10)、喂养困难(OR=2.22,95%CI:1.25~3.94)、鼻煽和/或咕噜声(OR=4.27,95%CI:2.41~7.56)和既往有1次以上喘息发作需要住院治疗(OR=3.36,95%CI:1.86~7.08)是需要住院并接受呼吸支持治疗的预测因素。该模型特异度高(99.6%),鉴别度中等,曲线下面积为0.70(95%CI:0.60~0.74)。结论该研究表明,早产、喂养困难、鼻煽和/或呼噜声,以及有1次以上需要住院治疗的喘息发作史,是急诊科就诊的反复喘息婴幼儿需要住院并接受呼吸支持治疗的独立预测因素。然而,还需收集更多的其他热带国家的证据来验证这个结论。

关键词：喘息呼吸支持风险预测因素婴幼儿

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A GIS FOR THe ANTARCTIC SPeCIALLY MANAGeD AReA OF ADMIRALTY BAY,KING GeORGe ISLAND,ANTARCTICA

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Geo-Spatial Information Science 2001年第2期4卷 8-14页

作者： jefferson Cardia Simóes F.A.Ferron Matthias Braun J.Arigony Neto F.e.Aquino Laboratório de Pesquisas Antrticase Glaciológicas

A GIS is proposed as a tool for the managing plan for the Antarctic specially managed area (ASMA) in Admiralty *** ASMA comprises the area considered to be within the glacial drainage basin of the ***,it includes part of SSSI No.8 adjacent to the area but outside of the glacial drainage *** stations and six refuges are located in the *** a SPOT satellite image map,the limits of the ASMA are marked and its area is re_*** consists of 362 km 2,including 186 km 2 island ice field and small cirque glaciers and 32 km 2 ice_free *** rest comprises water of the bay and a small adjacent area (8 km 2) of the Bransfield *** ASMA_GIS will consists of 12 data layers ranging from the physiographic settings to the biological and administrative *** data will be implemented into Arc/Info GIS according to the cartographic guidelines of the SCAR WG_***,five plans of information will be realised using a topographic database compiled from various sources and data from the revised bathymetric chart published by the Brazilian Navy Hydrographic Survey and also including: 1) Limits of the ASMA and protected areas;2) Glaciological features (*** basin limits) and 3) Human presence (*** and historical sites).These basic GIS layers will be operational in early ***,additional data on the remaining layers (***,geology and geomorphology) will be included from published sources. The ASMA_GIS will form an important database for environmental monitoring and studies surveying temporal changes of features such as glacier front positions or bird breading sites.

关键词： Admiralty Bay managing plan environmental monitoring ASMA

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The United States Position on the Inclusive Framework's Two Pillars

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Belt and Road Initiative Tax Journal 2024年第1期5卷 81-90页

作者： jefferson VanderWolk Squire Patton Boggs(US)LLP

The United States has not yet enacted,or even considered,any legislation designed to implement either of the two pillars in the OeCD/G20's two-pillar global tax *** article discusses the reasons for this inaction and the prospects for any action by the United States in the *** reviewing the events that have brought us to the current state of affairs,the discussion considers the Biden Administration's proposals regarding Pillar One and Pillar Two,both internationally(i.e.,in negotiations with other members of the Inclusive Framework)and domestically(i.e.,in the US political and legislative process).The article concludes that it should not be surprising that the US is going its own way in the multilateral tax process.

关键词： Inclusive Framework Pillar One Pillar Two Global minimum tax US tax GILTI

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The 4700 aB.P. volcanic signal detected in Vostok BH8 ice core, Antarctica

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Chinese Science Bulletin 2005年第22期50卷 2636-2639页

作者： LIU Leibao KANG Jiancheng Jean R. Petit jefferson C. Simoes Martine De Angelis Polar Research Institute of China Shanghai 200136 China Institute of environment and Biogeochemistry Zhejiang University Hangzhou 310027 China Laboratoire de Glaciologie et Géophysique de l'environnement CNRS BP 96 Saint Martin d'Heres France Laboratório de Pesquisas Antárticas e Glaciológicas Instituto de Geociencias UFRGS Av. Bento Goncalves 950091501-970 - Porto Alegre RS - Brazil Department of Geography Shanghai Normal University Shanghai 200234 China

The detailed electrical conductivity measure- ment (eCM), trace chemical compositions and microparti- cles concentration analysis are performed for BH8 ice core from the depth of 126.0m to 130.0m at Vostok Station. At depth 128.7m, a volcanic signal 4726 a B.P. is detected. The volcanic sulphate flux is 95.8 kg·km?2, sulphate peak concen- tration 1352.8 ng·g?1, duration time about 10.1 years, com- parable with some well-known volcanic events. The results indicate that it seems to be a relatively large scale, long last- ing volcanic signal with farther volcanic origin.

关键词：南极洲火山岩电传导率微粒子浓度分析

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