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Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

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npj Computational Materials 2023年第1期9卷 1609-1618页

作者： Miki Bonacci Junfeng Qiao Nicola Spallanzani Antimo Marrazzo Giovanni Pizzi Elisa Molinari daniele Varsano Andrea Ferretti Deborah Prezzi FIM Department University of Modena and Reggio EmiliaVia Campi 213/aModenaItaly S3 Center Istituto NanoscienzeCNRVia Campi 213/aModenaItaly Theory and Simulation of Materials(THEOS)and National Centre for Computational Design and Discovery of Novel Materials(MARVEL) École Polytechnique Fédérale de LausanneCH-1015 LausanneSwitzerland Dipartimento di Fisica Universitàdi TriesteI-34151 TriesteItaly Laboratory for Materials Simulations(LMS) Paul Scherrer Institut(PSI)CH-5232 Villigen PSISwitzerland

The automation of ab initio simulations is essential in view of performing high-throughput(HT)computational screenings oriented to the discovery of novel materials with desired physical *** this work,we propose algorithms and implementations that are relevant to extend this approach beyond density functional theory(DFT),in order to automate many-body perturbation theory(MBPT)***,an algorithm pursuing the goal of an efficient and robust convergence procedure for GW and BSE simulations is provided,together with its implementation in a fully automated *** is accompanied by an automatic GW band interpolation scheme based on maximally localized Wannier functions,aiming at a reduction of the computational burden of quasiparticle band structures while preserving high *** proposed developments are validated on a set of representative semiconductor and metallic systems.

关键词： properties perturbation theory

Erratum to:Sub-gap defect density characterization of molybdenum oxide:An annealing study for solar cell applications

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Nano Research 2022年第8期15卷 7752-7753页

作者： daniele Scirè Paul Procel Antonino Gulino Olindo Isabella Miro Zeman Isodiana Crupi Department of Engineering University of PalermoPalermo 90128Italy Photovoltaic Materials and Devices group Delft University of TechnologyDelft 2628 CDthe Netherlands Department of Chemical Sciences University of CataniaCatania 95125Italy

Erratum to Nano Research 2020,13(12):3416–3424 https://***/10.1007/s12274-020-3029-9 Ref.[56]was unfortunately wrong,Instead of[56]Corless,R.M.;Gonnet,G.H.;Hare,D.E.G.;Jeffrey,D.J.;Knuth,*** the Lambert W ***.1996,5,329–*** should be changed to Biswas,R.K.;Khan,P.;Mukherjee,S.;Mukhopadhyay,A.K.;Ghosh,J.;Muraleedharan,*** of short range structure of amorphous Silica from PDF using Ag radiation in laboratory XRD system,RAMAN and *** 2018,488,1–9.

关键词： function. annealing molybdenum

Diagnostic accuracy of fluorine-18-fluorodeoxyglucose positron emission tomography in gallbladder cancer: A meta-analysis

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World Journal of Gastroenterology 2015年第40期21卷 11481-11488页

作者： Salvatore Annunziata daniele Antonio Pizzuto Carmelo Caldarella Federica Galiandro Ramin Sadeghi Giorgio Treglia Institute of Nuclear Medicine Department of Bioimaging and Radiological SciencesCatholic University of the Sacred Heart Postgraduate School of General Surgery Catholic University of the Sacred Heart Nuclear Medicine Research Center Mashhad University of Medical Sciences Department of Nuclear Medicine and PET Center Oncology Institute of Southern Switzerland

AIM: To meta-analyze published data about the diagnostic accuracy of fluorine-18-fluorodeoxyglucose(18F-FDG) positron emission tomography(PET) and PET/computed tomography(PET/CT) in the evaluation of primary tumor in patients with gallbladder cancer(GBCa).METHODS: A comprehensive literature search of studies published through 30 th June 2014 regarding the role of 18F-FDG PET and PET/CT in the evaluation of primary gallbladder cancer(GBCa) was performed. All retrieved studies were reviewed. pooled sensitivity and specificity of 18F-FDG PET or PET/CT in the evaluation of primary GBCa were calculated. The area under the summary receiving operator characteristics curve(AUC) was calculated to measure the accuracy of these methods. Sub-analyses considering the device used(PET vs PET/CT) were carried ***: Twenty-one studies comprising 495 patients who underwent 18F-FDG PET or PET/CT for suspicious GBCa were selected for the systematic review. The meta-analysis of 13 selected studies provided the following results: sensitivity 87%(95%CI: 82%-92%),specificity 78%(95%CI: 68%-86%). The AUC was 0.88. Improvement of sensitivity and specificity was observed when PET/CT was ***: 18F-FDG-PET and PET/CT demonstrated to be useful diagnostic imaging methods in the assessment of primary tumor in GBCa patients,nevertheless possible sources of false-negative and false-positive results should be kept in mind. PET/CT seems to have a better diagnostic accuracy than PET alone in this setting.

关键词： Positron emission tomography Positron emission tom

Liver grafts from hepatitis B surface antigen-positive donors: A review of the literature

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World Journal of Gastroenterology 2016年第35期22卷 8010-8016页

作者： Elisabetta Loggi Fabio Conti Alessandro Cucchetti Giorgio Ercolani Antonio daniele Pinna Pietro Andreone Dipartimento di Scienze Mediche e Chirurgiche Università degli Studi di Bologna Centro di Ricerca per lo Studio delle Epatiti Università degli Studi di Bologna

The scarcity of available organs and the gap between supply and demand continue to be the main limitations of liver transplantation. To relieve the organ shortage, current transplant strategies have implemented extended criteria, which include the use of liver from patients with signs of past or present hepatitis B virus(HBV) infection. While the use of liver grafts from donors with evidence of past HBV infection is quite limited, some data have been collected regarding the feasibility of transplanting a liver graft from a hepatitis B surface antigen(HBs Ag) positive donor. The aim of the present work was to review the literature regarding liver transplants from HBs Ag-positive donors. A total of 17 studies were identified by a search in Medline. To date, HBs Ag positive grafts have preferentially been allocated to HBs Ag positive recipients. The large majority of these patients continue to be HBs Ag positive despite the use of immunoglobulin, and infection prevention can only be guaranteed by using antiviral prophylaxis. Although serological persistence is evident, no significant HBV-related disease has been observed, except in patients coinfected with delta virus. Consistently less data are available for HBs Ag negative recipients, although they are mostly promising. HBs Agpositive grafts could be an additional organ source for liver transplantation, provided that the risk of reinfection/reactivation is properly prevented.

关键词： Liver transplantation Hepatitis B Marginal grafts Hepatitis B positive graft Hepatitis B surface antigen positive donor

Transient measurement of phononic states with covariance-based stochastic spectroscopy

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Light(Science & Applications) 2022年第3期11卷 68-75页

作者： Giorgia Sparapassi Stefano MCavaletto Jonathan Tollerud Angela Montanaro Filippo Glerean Alexandre Marciniak Fancesca Giusti Shaul Mukamel daniele Fausti Physics Department University of TriesteTriesteItaly Elettra-Sincrotrone Trieste S.C.p.A. TriesteItaly Department of Chemistry and Department of Physics&Astronomy University of CaliforniaIrvineCAUSA Optical Sciences Centre Swinburne UniversityMelbourneAustralia

We present a novel approach to transient Raman spectroscopy,which combines stochastic probe pulses and a covariance-based detection to measure stimulated Raman signals in alpha-quartz.A coherent broadband pump is used to simultaneously impulsively excite a range of different phonon modes,and the phase,amplitude,and energy of each mode are independently recovered as a function of the pump-probe delay by a noisy-probe and covariance-based *** experimental results and the associated theoretical description demonstrate the feasibility of 2D-Raman experiments based on the stochastic-probe schemes,with new capabilities not available in equivalent mean-value-based 2D-Raman *** work unlocks the gate for nonlinear spectroscopies to capitalize on the information hidden within the noise and overlooked by a mean-value analysis.

关键词： stochastic spectroscopy coherent

Effect of low cycle fatigue pre-damage on very high cycle fatigue

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Theoretical & Applied Mechanics Letters 2012年第3期2卷 23-26页

作者： Zhiyong Huang Qingyuan Wang daniele Wagner Claude Bathias Department of Civil Engineering Sichuan UniversityChengdu 610064China LEME University Paris 10Ville dAvray 92410France

Carbon-manganese steel is often applied in components of pipes in nuclear plant. Ultrasonic fatigue tests following low cycle fatigue （LCF） cycles damaged are used to study the strength of very high cycle fatigure （VHCF）. The comparison of test results of simple VHCF and cumulative fatigue （LCF plus VHCF） shows that LCF load influences the following VHCF strength. Continuum damage mechanics model is extended to VHCF region.

关键词： low cycle fatigue very high cycle fatigue continuum damage mechanics cumulative fatiguedamage

Combined Descemet stripping automated endothelial keratoplasty and intravitreal dexamethasone implant for concomitant pseudophakic bullous keratopathy and cystoid macular edema

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International Journal of Ophthalmology(English edition) 2019年第5期12卷 866-869页

作者： Gabriella Cirigliano Marco R Pastore Alberto A Perrotta Chiara De Giacinto daniele Tognetto Eye Clinic Department of Medical Surgical Sciences and HealthUniversity of Trieste

Dear Editor,Endothelial cell density decreases with age and in various ocular conditions,including corneal endotheliitis,uveitis,pseudoexfoliation syndrome,and birth injury(1)The reduction of endothelial cell density is exacerbated over time after intraocular surgery(1)Descemet stripping automated endothelial keratoplasty(DSAEK)is considered the primary procedure for patients with only endothelial dysfunction.

关键词： PBK Figure Combined Descemet stripping automated endothelial keratoplasty and intravitreal dexamethasone implant for concomitant pseudophakic bullous keratopathy and cystoid macular edema IOL IOP

Multilevel oblique corpectomies as an effective surgical option to treat cervical chordoma in a young girl

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World Journal of Clinical Cases 2014年第3期2卷 57-61页

作者： Roberto Delfini daniele Marruzzo Roberto Tarantino Nicola Marotta Alessandro Landi Department of Neurology and Psychiatry Division of Neurosurgery University of Rome "Sapienza"

Chordomas are malignant tumors arising from notochordal remnants. They are the most frequent tumors of the spine after plasmacytomas. Only 6% of chordomas are localized to the cervical level. In young patients, chordomas are rare and unpredictable. Despite this, the treatment of choice remains the total resection, as much as possible, followed by proton beam radiation. This case was managed using a precarotid and retrocarotid approach at the same time. The tumor was completely resected with the edges free from disease. The cervical spine was stabilized with an anterior plating C2-C4. Eighteen months after surgery the patient is still free from illness. Multilevel oblique corpectomies are an available and safe option for the treatment of upper cervical chordomas.

关键词： Cervical chordoma Multilevel oblique corpectomy Surgery RXT Retrocarotid approach

Evaluation of Reynolds-averaged Navier-Stokes turbulence models in open channel flow over salmon redds

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Journal of Hydrodynamics 2024年第4期36卷 741-756页

作者： Bishal Bhattarai Brandon Hilliard daniele Tonina William J.Reeder Ralph Budwig Benjamin T.Martin Tao Xing Department of Mechanical Engineering University of IdahoMoscowUSA Center for Ecohydraulics Research University of IdahoBoiseUSA Institute for Biodiversity and Ecosystem Dynamics University of AmsterdamAmsterdamThe Netherlands Hamm School of Engineering University of MaryBismarckUSA

This study evaluates computational fluid dynamics(CFD)turbulence closures for Reynolds-averaged Navier-Stokes(RANS)equations against experimental data to model complex open channel flows,like those occurring over dune-shaped salmon spawning nests called"redds".Open channel flow complexity,characterized by near-bed turbulence,adverse pressure,and free surfaces,requires suitable turbulence closure capable of capturing the flow structure between streambed and water *** evaluated three RANS models:Standard k-,shear-stress transport(SST)k-@and realizable k-,along with four wall treatments for the realizable k-:Standard,and scalable wall functions,enhanced wall treatment,and an unconventional closure combining standard wall function with near-wall mesh resolving the viscous *** all models generally capturing the bulk flow characteristics,considerable discrepancies were evident in their ability to predict specific flow features,such as flow *** realizable k-model,with standard wall function and mesh resolving viscous sublayer,outperformed other closures in predicting near-wall flow separations,velocity fields,and free surface *** realizable k-model with a log-layer resolved mesh predicted the free surface elevation equally well but lacked precision for near-wall *** SST k-@model outperformed in predicting turbulent kinetic energy and provided better predictions of the near-boundary velocity distributions than realizable k-closure with any of the conventional wall treatments but overestimated the separation vortex *** standard k-o model also overestimated near-wall *** study highlights the variability in accuracy among turbulence models,underlining the need for careful model selection based on specific prediction regions.

关键词： Salmon redd numerical simulation turbulence models volume of fluid(VOF)