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Foundational Competencies and Responsibilities of a Research Software Engineer

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arXiv 2023年

作者： Goth, Florian Alves, Renato Braun, Matthias Castro, Leyla Jael Chourdakis, Gerasimos Christ, Simon Cohen, Jeremy Druskat, Stephan Erxleben, Fredo Grad, Jean-Noël Hagdorn, Magnus Hodges, Toby Juckeland, Guido Kempf, Dominic Lamprecht, Anna-Lena Linxweiler, Jan Löffler, Frank Martone, Michele Schwarzmeier, Moritz Seibold, Heidi Thiele, Jan Philipp Waldow, Harald von Wittke, Samantha Institute for Theoretical Physics and Astrophysics University of Würzburg Germany European Molecular Biology Laboratory Heidelberg Germany Cluster of Excellence IntCDC University of Stuttgart Germany ZB MED Information Centre for Life Sciences Cologne Germany School of Computation Information and Technology Technical University of Munich Garching Germany Institute for Parallel and Distributed Systems University of Stuttgart Stuttgart Germany Leibniz University Hannover Department of Cell Biology and Biophysics Computational Biology Germany Imperial College London London United Kingdom Institute for Software Technology Berlin Germany Humboldt-Universität zu Berlin Department of Computer Science Berlin Germany Helmholtz-Zentrum Dresden-Rossendorf Germany Institute for Computational Physics University of Stuttgart Germany Geschäftsbereich IT Charité Universitätsmedizin Berlin Germany The Carpentries United States Heidelberg University Scientific Software Center Germany Institute of Computer Science University of Potsdam Germany Technische Universität Braunschweig Germany Michael Stifel Center Jena Friedrich Schiller University Jena Germany Leibniz Supercomputing Centre Garching Germany Mathematical Modeling and Analysis TU Darmstadt Germany IGDORE Munich Germany Weierstrass Institute Berlin Germany Leibniz University Hannover Institute of Applied Mathematics Scientific Computing Hannover Germany Johann Heinrich von Thünen Institute Centre for Information Management Germany

The term Research Software Engineer, or RSE, emerged a little over 10 years ago as a way to represent individuals working in the research community but focusing on software development. The term has been widely adopted and there are a number of high-level definitions of what an RSE is. However, the roles of RSEs vary depending on the institutional context they work in. At one end of the spectrum, RSE roles may look similar to a traditional research role. At the other extreme, they resemble that of a software engineer in industry. Most RSE roles inhabit the space between these two extremes. Therefore, providing a straightforward, comprehensive definition of what an RSE does and what experience, skills and competencies are required to become one is challenging. In this community paper we define the broad notion of what an RSE is, explore the different types of work they undertake, and define a list of foundational competencies as well as values that outline the general profile of an RSE. Further research and training can build upon this foundation of skills and focus on various aspects in greater detail. We expect that graduates and practitioners will have a larger and more diverse set of skills than outlined here. On this basis, we elaborate on the progression of these skills along different dimensions. We look at specific types of RSE roles, propose recommendations for organisations, and give examples of future specialisations. An appendix details how existing curricula fit into this framework. © 2023, CC BY.

关键词： Computer aided software engineering

Measuring the 15O(α, γ)19Ne reaction in Type I X-ray bursts using the GADGET II TPC: Hardware 16

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Measuring the 15O(α, γ)19Ne reaction in Type I X-ray burst...

16th Symposium on Nuclei in the Cosmos, NIC-XVI 2021

作者： Wheeler, Tyler Adams, A. Allmond, J. Pol, H. Alvarez Argo, E. Ayyad, Y. Bardayan, D. Bazin, D. Budner, T. Chen, A. Chipps, K. Davids, B. Dopfer, J. Friedman, M. Fynbo, H. Grzywacz, R. Jose, J. Liang, J. Mahajan, R. Pain, S. Pérez-Loureiro, D. Pollacco, E. Psaltis, A. Ravishankar, S. Rogers, A. Schaedig, L. Sun, L.J. Surbrook, J. Weghorn, L. Wrede, C. Facility for Rare Isotope Beams Michigan State University East LansingMI48824 United States Department of Physics and Astronomy Michigan State University East LansingMI48824 United States Department of Computational Mathematics Science and Engineering Michigan State University East LansingMI48824 United States Oak Ridge National Laboratory Oak RidgeTN37830 United States Spain Department of Physics University of Notre Dame Notre DameIN46556 United States McMaster University Canada TRIUMF VancouverBC Canada The RACAH institute of Physics Hebrew University of Jerusalem Israel Aarhus University Aarhus C Denmark University of Tennessee Knoxville United States Universitat Politècnica de Catalunya Barcelona Spain Canadian Nuclear Laboratories Canada IRFU CEA Saclay GIF-sur-Yvette France Technical University of Darmstadt Germany University of Massachusetts Lowell United States

Sensitivity studies have shown that the 15O(α, γ)19Ne reaction is the most important reaction rate uncertainty affecting the shape of light curves from Type I X-ray bursts. This reaction is dominated by the 4.03 MeV resonance in 19Ne. Previous measurements by our group have shown that this state is populated in the decay sequence of 20Mg. A single 20Mg(βpα)15O event through the key 15O(α, γ)19Ne resonance yields a characteristic signature: the emission of a proton and alpha particle. To achieve the granularity necessary for the identification of this signature, we have upgraded the Proton Detector of the Gaseous Detector with Germanium Tagging (GADGET) into a time projection chamber to form the GADGET II detection system. GADGET II has been fully constructed, and is entering the testing phase. © The Authors, published by EDP sciences. This is an open access article distributed under the terms of the Creative Commons Attribution License 4.0 (http://***/licenses/by/4.0/).

关键词： Gamma rays

Emergence and Disruption of Spin-Charge Separation in One-Dimensional Repulsive Fermions

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Physical Review Letters 2020年第19期125卷 190401-190401页

作者： Feng He Yu-Zhu Jiang Hai-Qing Lin Randall G. Hulet Han Pu Xi-Wen Guan State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics Wuhan Institute of Physics and Mathematics APM Chinese Academy of Sciences Wuhan 430071 China University of Chinese Academy of Sciences Beijing 100049 China Beijing Computational Science Research Center Beijing 100193 China Department of Physics Beijing Normal University Beijing 100875 China Department of Physics and Astronomy and Rice Center for Quantum Materials Rice University Houston Texas 77251-1892 USA Center for Cold Atom Physics Chinese Academy of Sciences Wuhan 430071 China Department of Theoretical Physics Research School of Physics and Engineering Australian National University Canberra ACT 0200 Australia

At low temperature, collective excitations of one-dimensional (1D) interacting fermions exhibit spin-charge separation, a unique feature predicted by the Tomonaga-Luttinger liquid (TLL) theory, but a rigorous understanding remains challenging. Using the thermodynamic Bethe ansatz (TBA) formalism, we analytically derive universal properties of a 1D repulsive spin-1/2 Fermi gas with arbitrary interaction strength. We show how spin-charge separation emerges from the exact TBA formalism, and how it is disrupted by the interplay between the two degrees of freedom that brings us beyond the TLL paradigm. Based on the exact low-lying excitation spectra, we further evaluate the spin and charge dynamical structure factors (DSFs). The peaks of the DSFs exhibit distinguishable propagating velocities of spin and charge as functions of interaction strength, which can be observed by Bragg spectroscopy with ultracold atoms.

关键词： Critical phenomena Fermi gases Quantum statistical mechanics Quantum thermodynamics Quasiparticles & collective excitations

Energetic electron-bunch generation in a phase-locked longitudinal laser electric field

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Physical Review E 2016年第4期93卷 043207-043207页

作者： K. D. Xiao T. W. Huang L. B. Ju R. Li S. L. Yang Y. C. Yang S. Z. Wu H. Zhang B. Qiao S. C. Ruan C. T. Zhou X. T. He Center for Applied Physics and Technology HEDPS and School of Physics Peking University Beijing 100871 People's Republic of China Graduate School China Academy of Engineering Physics P.O. Box 2101 Beijing 100088 People's Republic of China Institute of Applied Physics and Computational Mathematics Beijing 100094 People's Republic of China State Key Laboratory of Nuclear Physics and Technology Peking University Beijing 100871 People's Republic of China Collaborative Innovation Center of Extreme Optics Shanxi University Taiyuan Shanxi 030006 People's Republic of China College of Electronic Science and Technology Shenzhen University Shenzhen 518060 People's Republic of China

Energetic electron acceleration processes in a plasma hollow tube irradiated by an ultraintense laser pulse are investigated. It is found that the longitudinal component of the laser field is much enhanced when a linear polarized Gaussian laser pulse propagates through the plasma tube. This longitudinal field is of π/2 phase shift relative to the transverse electric field and has a π phase interval between its upper and lower parts. The electrons in the plasma tube are first pulled out by the transverse electric field and then trapped by the longitudinal electric field. The trapped electrons can further be accelerated to higher energy in the presence of the longitudinal electric field. This acceleration mechanism is clearly illustrated by both particle-in-cell simulations and single particle modelings.

关键词： Laser driven electron acceleration Plasma production & heating by laser beams, laser-foil, laser-cluster Plasma-solid interactions

Atomic Rydberg-state excitation in strong spatially inhomogeneous fields

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Physical Review A 2023年第3期107卷 033104-033104页

作者： Shilin Hu Xiaopeng Yi Li Guo Chengrui Bi Jing Chen Guangdong Provincial Key Laboratory of Quantum Metrology and Sensing & School of Physics and Astronomy Sun Yat-Sen University (Zhuhai Campus) Zhuhai 519082 China Institute of Applied Physics and Computational Mathematics P. O. Box 8090 Beijing 100088 China Department of Physics Shanghai Normal University Shanghai 200234 China Department of Modern Physics and Hefei National Research Center for Physical Sciences at the Microscale and School of Physical Sciences University of Science and Technology of China Hefei 230026 China Shenzhen Key Laboratory of Ultraintense Laser and Advanced Material Technology Center for Advanced Material Diagnostic Technology and College of Engineering Physics Shenzhen Technology University Shenzhen 518118 China

We investigated the Rydberg-state excitation process of a hydrogen atom subjected to spatially homogeneous and inhomogeneous laser fields by means of ab initio calculations. It is found that, comparing with atoms exposed to spatially homogeneous laser fields, the excitation probability decreases and the electron tends to occupy the states with lower principal quantum numbers and angular quantum numbers for atoms in spatially inhomogeneous laser pulses. Furthermore, calculations of a quantum model without taking into account ionization of the electron after it is coherently captured by the Rydberg state are inconsistent with the above-stated findings by ab initio calculations. Analysis indicates that the aforementioned intriguing features can be attributed to the enhanced ionization of the Rydberg states by inhomogeneous laser fields since the distributions of Rydberg states of high principal quantum numbers and angular quantum numbers locate far away from the core where the inhomogeneous electric fields become significant.

关键词： Atomic & molecular processes in external fields Electronic excitation & ionization Ultrafast phenomena Atoms Rydberg atoms & molecules Schroedinger equation

Coastal water quality prediction based on machine learning with feature interpretation and Spatio-temporal analysis

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arXiv 2021年

作者： Grbčić, Luka Družeta, Siniša Mauša, Goran Lipić, Tomislav Lušić, Darija Vukić Alvir, Marta Lučin, Ivana Sikirica, Ante Davidović, Davor Travaš, Vanja Kalafatović, Daniela Pikelj, Kristina Fajković, Hana Holjević, Toni Kranjčević, Lado Department of Fluid Mechanics and Computational Engineering Faculty of Engineering University of Rijeka Vukovarska 58 Rijeka51000 Croatia Department of Computer Engineering Faculty of Engineering University of Rijeka Vukovarska 58 Rijeka51000 Croatia Center for Advanced Computing and Modelling University of Rijeka Radmile Matejčić 2 Rijeka51000 Croatia Department of Hydrotechnics and Geotechnics Faculty of Civil Engineering University of Rijeka Radmile Matejčić 3 Rijeka51000 Croatia Department of Environmental Health Faculty of Medicine University of Rijeka Braće Branchetta 20/1 Rijeka51000 Croatia Department of Environmental Health Teaching Institute of Public Health of Primorje-Gorski Kotar County Krešimirova 52a Rijeka51000 Croatia Department of Biotechnology University of Rijeka Radmile Matejčić 2 Rijeka51000 Croatia Laboratory for Machine Learning and Knowledge Representations Rudjer Boskovic Institute Biljenička cesta 54 Zagreb10000 Croatia Center for Informatics and Computing Ruđer Bošković Institute Biljenička cesta 54 Zagreb10000 Croatia Department of Geology Faculty of Science University of Zagreb Horvatovac 102a Zagreb10000 Croatia

Coastal water quality management is a public health concern, as poor coastal water quality can potentially harbor pathogens that are dangerous to human health. Tourism-oriented countries need to actively monitor the condition of coastal water at tourist popular sites during the summer season. In this study, routine monitoring data of Escherichia Coli and enterococci across 15 public beaches in the city of Rijeka, Croatia, were used to build machine learning models for predicting their levels based on environmental parameters as well as to investigate their dynamics and relationships with environmental stressors. Gradient Boosting algorithms (Catboost, Xgboost), Random Forests, Support Vector Regression and Artificial Neural Networks were trained with routine monitoring measurements from all sampling sites and used to predict E. Coli and enterococci values based on environmental features. The evaluation of stability and generalizability with 10-fold cross validation analysis of the machine learning models, showed that the Catboost algorithm performed best with R2 values of 0.71 and 0.68 for predicting E. Coli and enterococci, respectively, compared to other evaluated ML algorithms including Xgboost, Random Forests, Support Vector Regression and Artificial Neural Networks. We also use the SHapley Additive exPlanations technique to identify and interpret which features have the most predictive power. The results show that site salinity measured is the most important feature for forecasting both E. Coli and enterococci levels. Finally, the spatial and temporal predictive accuracy of both ML models were examined at sites with the historically lowest coastal water quality. The spatial *** and enterococci models achieved strong R2 values of 0.85 and 0.83, while the temporal models achieved R2 values of 0.74 and 0.67. The temporal model also achieved moderate R2 values of 0.44 and 0.46 at a site with historically high coastal water quality. © 2021, CC BY-NC-ND.

关键词： Machine learning

Competing electronic states emerging on polar surfaces

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arXiv 2022年

作者： Reticcioli, Michele Wang, Zhichang Schmid, Michael Wrana, Dominik Boatner, Lynn A. Diebold, Ulrike Setvin, Martin Franchini, Cesare University of Vienna Faculty of Physics Center for Computational Materials Science Vienna Austria Institute of Applied Physics Technische Universität Wien Vienna Austria State Key Laboratory for Physical Chemistry of Solid Surfaces Collaborative Innovation Center of Chemistry for Energy Materials Department of Chemistry College of Chemistry and Chemical Engineering Xiamen University Xiamen China Department of Surface and Plasma Science Faculty of Mathematics and Physics Charles University Prague 8180 00 Czech Republic Materials Science and Technology Division Oak Ridge National Laboratory Oak Ridge United States Dipartimento di Fisica e Astronomia Università di Bologna Bologna40127 Italy

Excess charge on polar surfaces of ionic compounds is commonly described by the two-dimensional electron gas (2DEG) model, a homogeneous distribution of charge, spatially-confined in a few atomic layers. Here, by combining scanning probe microscopy with density functional theory calculations, we show that excess charge on the polar TaO2 termination of KTaO3(001) forms more complex electronic states with different degrees of spatial and electronic localization: charge density waves (CDW) coexist with strongly-localized electron polarons and bipolarons. These surface electronic reconstructions, originating from the combined action of electron-lattice interaction and electronic correlation, are energetically more favorable than the 2DEG solution. They exhibit distinct spectroscopy signals and impact on the surface properties, as manifested by a local suppression of ferroelectric distortions. Controlling the degree of charge ordering and the transition from ferroelectric to paraelectric states could be of great benefit for the generation and transport of carriers in electronic applications. Copyright © 2022, The Authors. All rights reserved.

关键词： Electronic states

Accelerated quantum walk, two-particle entanglement generation and localization

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arXiv 2018年

作者： Singh, Shivani Balu, Radhakrishnan Laflamme, Raymond Chandrashekar, C.M. Institute of Mathematical Sciences C. I. T. Campus Taramani Chennai600113 India Homi Bhabha National Institute Training School Complex Anushakti Nagar Mumbai400094 India U.S. Army Research Laboratory Computational and Information Sciences Directorate AdelphiMD20783 United States Computer Science and Electrical Engineering University of Maryland Baltimore County 1000 Hilltop Circle BaltimoreMD21250 United States Institute for Quantum Computing Department of Physics and Astronomy University of Waterloo WaterlooONN2L 3G1 Canada Perimeter Institute for Theoretical Physics WaterlooONN2L 2Y5 Canada

We present a scheme to describe the dynamics of accelerating discrete-time quantum walk for one- and two-particle in position space. We show the effect of acceleration in enhancing the entanglement between the particle and position space in one-particle quantum walk and in generation of entanglement between the two unentangled particle in two-particle quantum walk. By introducing the disorder in the form of phase operator we study the transition from localization to delocalization as a function of acceleration. These inter-winding connection between acceleration, entanglement generation and localization along with well established connection of quantum walks with Dirac equation can be used to probe further in the direction of understanding the connection between acceleration, mass and entanglement in relativistic quantum mechanics and quantum field theory. Expansion of operational tools for quantum simulations and for modelling quantum dynamics of accelerated particle using quantum walks is an other direction where these results can play an important role. Copyright © 2018, The Authors. All rights reserved.

关键词： Quantum chemistry

Improved Fitness Dependent Optimizer for Solving Economic Load Dispatch Problem

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arXiv 2022年

作者： Tahir, Barzan Hussein Rashid, Tarik A. Rauf, Hafiz Tayyab Bacanin, Nebojsa Chhabra, Amit Vimal, S. Yaseen, Zaher Mundher Department of Computer Science and Engineering University of Kurdistan Helwer Erbil Iraq Centre for Smart Systems AI and Cybersecurity Staffordshire University Stoke-on-Trent United Kingdom Singidunum University Danijelova 32 Belgrade11000 Serbia Department of Computer Engineering and Technology Guru Nanak Dev University Amritsar India Department of Artificial Intelligence and Data Science Ramco Institute of Technology North Venganallur Village Virudhunagar District Tamilnadu Rajapalayam626 117 India Department of Earth Sciences and Environment Faculty of Science and Technology Universiti Kebangsaan Malaysia Selangor Bangi43600 Malaysia USQ's Advanced Data Analytics Research Group School of Mathematics Physics and Computing University of Southern Queensland QLD4350 Australia New era and Development in Civil Engineering Research Group Scientific Research Center Al-Ayen University Thi-Qar64001 Iraq

Economic Load Dispatch depicts a fundamental role in the operation of power systems, as it decreases the environmental load, minimizes the operating cost, and preserves energy resources. The optimal solution to Economic Load Dispatch problems and various constraints can be obtained by evolving several evolutionary and swarm-based algorithms. The major drawback to swarm-based algorithms is premature convergence towards an optimal solution. Fitness Dependent Optimizer is a novel optimization algorithm stimulated by the decision-making and reproductive process of bee swarming. Fitness Dependent Optimizer (FDO) examines the search spaces based on the searching approach of Particle Swarm Optimization. To calculate the pace, the fitness function is utilized to generate weights that direct the search agents in the phases of exploitation and exploration. In this research, the authors have carried out Fitness Dependent Optimizer to solve the Economic Load Dispatch problem by reducing fuel cost, emission allocation, and transmission loss. Moreover, the authors have enhanced a novel variant of Fitness Dependent Optimizer, which incorporates novel population initialization techniques and dynamically employed sine maps to select the weight factor for Fitness Dependent Optimizer. The enhanced population initialization approach incorporates a quasi-random Sabol sequence to generate the initial solution in the multi-dimensional search space. A standard 24-unit system is employed for experimental evaluation with different power demands. Empirical results obtained using the enhanced variant of the Fitness Dependent Optimizer demonstrate superior performance in terms of low transmission loss, low fuel cost, and low emission allocation compared to the conventional Fitness Dependent Optimizer. The experimental study obtained 7.94E-12, the lowest transmission loss using the enhanced Fitness Dependent Optimizer. Correspondingly, various standard estimations are used to prove the stability

关键词： Decision making