Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows (English)
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- New search for: Huber, Sebastiaan P.
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In:
Computational Materials Science
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187
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2020
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows
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Contributors:Uhrin, Martin ( author ) / Huber, Sebastiaan P. ( author ) / Yu, Jusong ( author ) / Marzari, Nicola ( author ) / Pizzi, Giovanni ( author )
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Published in:
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Publisher:
- New search for: The Author(s)
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Publication date:2020-09-29
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 187
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Generating digital twins of mesoporous silica by graph-based stochastic microstructure modelingPrifling, Benedikt / Neumann, Matthias / Hlushkou, Dzmitry / Kübel, Christian / Tallarek, Ulrich / Schmidt, Volker et al. | 2020
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Electronic band structure of semiconductor alloys: From ab initio to k p via computational alchemy, on example of alloyScharoch, Paweł / Janik, Norbert / Wiśniewski, Michał / Mączko, Herbert S. / Gładysiewicz, Marta / Polak, Maciej P. / Kudrawiec, Robert et al. | 2020
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A low resources space time approach to the GW approximationFoerster, Dietrich / Gueddida, Saber et al. | 2020
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A molecular dynamic study of the effects of high pressure on the structure formation of liquid metallic Ti62Cu38 alloy during rapid solidificationDomekeli, Unal et al. | 2020
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Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulationYang, Shengyao / Zhang, Liangchi / Xie, Hongtao / Liu, Weidong et al. | 2020
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Monte Carlo simulation of order-disorder transition in refractory high entropy alloys: A data-driven approachLiu, Xianglin / Zhang, Jiaxin / Yin, Junqi / Bi, Sirui / Eisenbach, Markus / Wang, Yang et al. | 2020
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Shape, size, pressure and matrix effects on 2D spin crossover nanomaterials studied using density of states obtained by dynamic programmingLinares, Jorge / Cazelles, Catherine / Dahoo, Pierre-Richard / Sohier, Devan / Dufaud, Thomas / Boukheddaden, Kamel et al. | 2020
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Investigation on the stability and antifouling properties of polyvinylidene fluoride (PVDF)-zwitterion mixed matrix membranes (MMMs) using molecular dynamics simulation (MDS)Bui, Vu Tan / Abdelrasoul, Amira / McMartin, Dena W. et al. | 2020
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Segregation and embrittlement of gold grain boundariesScheiber, Daniel et al. | 2020
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Fitting of interatomic potentials by a differential evolution algorithmRech, Giovani L. / Martinotto, André L. / Balzaretti, Naira M. / Perottoni, Cláudio A. et al. | 2020
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First-principles study of tensile and shear strength of Fe-Al and -AlFeSi intermetallic compound interfacesKhalid, Muhammad Zeeshan / Friis, Jesper / Ninive, Per Harald / Marthinsen, Knut / Strandlie, Are et al. | 2020
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Simulation study of helium bubble coalescence in tungsten at various temperatures relevant to fusion conditionsZhan, Jie / Okita, Taira / Ye, Minyou / Kato, Daiji / Suzuki, Katsuyuki et al. | 2020
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Temperature-dependent brittle-ductile transition of α-graphyne nanotubes under uniaxial tensionZhang, Cun / Yang, Bolin / Wang, Chao / Liu, Jinxi / Feng, Wenjie / Fang, Xueqian / Chen, Shaohua et al. | 2020
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Towards improved speed and accuracy of laser powder bed fusion simulations via multiscale spatial representationsGaneriwala, Rishi K. / Hodge, Neil E. / Solberg, Jerome M. et al. | 2020
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Effects of cell defects on the mechanical and thermal properties of carbon honeycombsDu, Yao / Zhou, Jianli / Ying, Penghua / Zhang, Jin et al. | 2020
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MATCOR, a program for the cross-validation of material properties between databasesMarquez Chavez, Jorge / Kiefer, Boris et al. | 2020
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First-principles study of oxygen-terminated periodically porous grapheneChae, Jinwoong / Kim, Gunn et al. | 2020
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A Novel Method for Estimating the Charge Equilibrium within the Dendrites of Rechargeable BatteriesAryanfar, Asghar / Saad, Dimitri M. / Goddard III, William A. et al. | 2020
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Tunable electronic structure and magnetic properties of two-dimensional g-C3N4/Cr2Ge2Te6 van der Waals heterostructuresGao, Yaoqi / Wang, Xiaocha / Mi, Wenbo et al. | 2020
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Structural stability, surface and photocatalytic properties of CdGeP2: A DFT studyRugut, Elkana / Joubert, Daniel / Jones, Glenn et al. | 2020
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Surface segregation in multicomponent high entropy alloys: Atomistic simulations versus a multilayer analytical modelChatain, Dominique / Wynblatt, Paul et al. | 2020
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Triple junction controlled grain growth in thin filmsZöllner, D. et al. | 2020
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Theoretical investigation of spin-dependent electron transport properties of dibromobenzene based positional isomersAadhityan, A. / Preferencial Kala, C. / John Thiruvadigal, D. et al. | 2020
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Alternative algorithms for simultaneous modeling of ordering and intermediate compound growth during reactive diffusionPasichna, Viktoriia / Gusak, Andriy et al. | 2020
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Theoretical investigation of the removal of nitrate ions from contaminated aqueous solution using functionalized silicon carbide nanosheetsAzamat, Jafar et al. | 2020
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Two-dimensional phase-field study for spangle texture formation in hot-dip galvanizingTakaki, Tomohiro / Wada, Koki / Ishii, Kotaro / Yasuda, Hideyuki et al. | 2020
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On segregation in multicomponent alloys: Surface segregation in austenite and FeCrCoNiMn alloysRuban, A.V. et al. | 2020
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Low-valency gallium PAW for faster defect calculations in GaN using plane wave DFTBrock, C.N. / Baer, B.B. / Walker, D.G. et al. | 2020
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Machine learning based a priori prediction on powder samples of sintering-driven abnormal grain growthSwaroop, Abhimanyu / Himasree, Viswanadhapalli / Thomas, Tiju et al. | 2020
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A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 2. Potential development and properties prediction of ZnCl2-NaCl-KCl ternary salt for CSPPan, Gechuanqi / Ding, Jing / Du, Yunfei / Lee, Duu-Jong / Lu, Yutong et al. | 2020
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Fully resolved strain field of the precipitate calculated by density functional theoryFrafjord, Jonas / Dumoulin, Stéphane / Wenner, Sigurd / Ringdalen, Inga G. / Holmestad, Randi / Friis, Jesper et al. | 2020
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Theoretical exploration electrocatalytic active of spinel M2CoO4 (M = Co, Fe and Ni) as efficient catalyst for water splittingLiu, Li / Xiao, Yi et al. | 2020
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Effect of shape memory alloys on the mechanical properties of metallic glasses: A molecular dynamics studyLi, W.W. / Song, H.Y. / Dai, J.L. / Wang, J.Y. / An, M.R. / Li, Y.L. et al. | 2020
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Machine learned metaheuristic optimization of the bulk heterojunction morphology in P3HT:PCBM thin filmsMunshi, Joydeep / Chen, Wei / Chien, TeYu / Balasubramanian, Ganesh et al. | 2020
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Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenideSepardar, Leila / Rino, José Pedro / Zanotto, Edgar Dutra et al. | 2020
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Editorial Board| 2021
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Boron and nitrogen edges modify the thermal conductivity of phagraphene nanoribbons: Molecular dynamics simulationsWu, Song / Zhang, Kaiwang / Li, Jiabin / Zhong, Teng et al. | 2020
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Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflowsUhrin, Martin / Huber, Sebastiaan P. / Yu, Jusong / Marzari, Nicola / Pizzi, Giovanni et al. | 2020
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Rapid generation of optimal generalized Monkhorst-Pack gridsWang, Yunzhe / Wisesa, Pandu / Balasubramanian, Adarsh / Dwaraknath, Shyam / Mueller, Tim et al. | 2020
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Graphene-based nanoscale version of da Vinci’s reciprocal structuresFonseca, Alexandre F. / Galvão, Douglas S. et al. | 2020
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Atomic arrangements, bond energies, and charge distribution on Si(001) surfaces with the adsorption of a Ge dimer by DFTB calculationsWu, Lijun / Chi, Baoqian / Shen, Longhai / Zhang, Lin et al. | 2020
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Ab initio study of hydrogen diffusion in Be and Be12Ti for fusion applicationsBachurin, D.V. / Stihl, C. / Vladimirov, P.V. et al. | 2020
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Automated ReaxFF parametrization using machine learningDaksha, Chaitanya M. / Yeon, Jejoon / Chowdhury, Sanjib C. / Gillespie Jr., John W. et al. | 2020
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Atomistic simulations on orientation dependent martensitic transformation during nanoindentation of NiTi shape-memory alloysKo, Won-Seok / Jeon, Jong Bae et al. | 2020
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Three-dimensional Phase-field simulation of γ″ precipitation kinetics in Inconel 625 during heat treatmentYenusah, Caleb O. / Ji, Yanzhou / Liu, Yucheng / Stone, Tonya W. / Horstemeyer, Mark F. / Chen, Long-Qing / Chen, Lei et al. | 2020
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A fully automated approach to calculate the melting temperature of elemental crystalsZhu, Li-Fang / Janssen, Jan / Ishibashi, Shoji / Körmann, Fritz / Grabowski, Blazej / Neugebauer, Jörg et al. | 2020
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Atomistic investigation of functionalized polyethylene-alumina interfacial strength and tensile behaviourOlsson, Pär A.T. / Bergvall, Erik et al. | 2020
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An atomistic investigation on the wear of diamond during atomic force microscope tip-based nanomachining of gallium arsenideFan, Pengfei / Goel, Saurav / Luo, Xichun / Yan, Yongda / Geng, Yanquan / Wang, Yuzhang et al. | 2020
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Effective mobility of BCC dislocations in two-dimensional discrete dislocation plasticityKatiyar, T. / Van der Giessen, E. et al. | 2020
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Interfacial interactions and properties of lead oxysalts passivated MAPbI3 perovskites from first-principles calculationsGuo, Yao / Xue, Yuanbin / Xu, Lianqiang et al. | 2020
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Atomistic investigation on initiation of stress corrosion cracking of polycrystalline Ni60Cr30Fe10 alloys under high-temperature water by reactive molecular dynamics simulationLiu, Xiaolong / Kim, Sung-Yup / Lee, Seung Hwan / Lee, Boyoung et al. | 2020
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A data science approach for advanced solid polymer electrolyte designLiu, Marianne / Clement, Conrad / Liu, Kathy / Wang, Xuming / Sparks, Taylor D. et al. | 2020
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Local structure and bonding environment of intermetallic precipitate phase nucleus in binary Mg-NdChoudhuri, Deep et al. | 2020