Big Data-Driven Materials Science and Its FAIR Data Infrastructure (English)
- New search for: Draxl, Claudia
- New search for: Scheffler, Matthias
- New search for: Andreoni, Wanda
- New search for: Yip, Sidney
- New search for: Draxl, Claudia
- New search for: Scheffler, Matthias
In:
Handbook of Materials Modeling
: Methods: Theory and Modeling
;
Chapter: 104
;
49-73
;
2020
- Article/Chapter (Book) / Electronic Resource
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Title:Big Data-Driven Materials Science and Its FAIR Data Infrastructure
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Contributors:Andreoni, Wanda ( editor ) / Yip, Sidney ( editor ) / Draxl, Claudia ( author ) / Scheffler, Matthias ( author )
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Published in:Handbook of Materials Modeling : Methods: Theory and Modeling ; Chapter: 104 ; 49-73
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Publisher:
- New search for: Springer International Publishing
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Place of publication:Cham
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Publication date:2020-03-27
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Size:25 pages
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ISBN:
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DOI:
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Type of media:Article/Chapter (Book)
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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 eBook
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.
- 106
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Theory and Methods for Materials Modeling: An IntroductionAndreoni, Wanda / Yip, Sidney et al. | 2020
- 107
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Plenary Topics: An IntroductionAndreoni, Wanda / Yip, Sidney et al. | 2020
- 88
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Modeling Solids and Its Impact on Science and TechnologyCohen, Marvin L. et al. | 2020
- 42
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The Long and Winding Road: Predicting Materials Properties Through Theory and ComputationGalli, Giulia et al. | 2020
- 104
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Big Data-Driven Materials Science and Its FAIR Data InfrastructureDraxl, Claudia / Scheffler, Matthias et al. | 2020
- 43
-
TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of MatterAgostini, Federica / Curchod, Basile F. E. / Vuilleumier, Rodolphe / Tavernelli, Ivano / Gross, Eberhard K. U. et al. | 2020
- 47
-
Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte CarloZhang, Shiwei et al. | 2020
- 12
-
Electrical Polarization and Orbital Magnetization: The Position Operator TamedResta, Raffaele et al. | 2020
- 52
-
Critical Phenomena in GlassesRizzo, Tommaso et al. | 2020
- 90
-
Electronic Structure of Materials by Ab Initio Methods: OverviewRubio, Angel et al. | 2020
- 11
-
Recent Developments in Density Functional ApproximationsLi, Li / Burke, Kieron et al. | 2020
- 7
-
Charge Transfer in Molecular MaterialsZhu, Tianyu / Van Voorhis, Troy / de Silva, Piotr et al. | 2020
- 6
-
Van der Waals Interactions in Material ModellingHermann, Jan / Tkatchenko, Alexandre et al. | 2020
- 5
-
Pump-Probe Photoelectron SpectraDe Giovannini, Umberto et al. | 2020
- 96
-
Modeling Excited States of Confined SystemsHung, Linda / Öğüt, Serdar et al. | 2020
- 2
-
Many-Body Calculations of Plasmon and Phonon Satellites in Angle-Resolved Photoelectron Spectra Using the Cumulant Expansion ApproachCaruso, Fabio / Verdi, Carla / Giustino, Feliciano et al. | 2020
- 8
-
Non-equilibrium Green’s Functions for Coupled Fermion-Boson SystemsKarlsson, Daniel / van Leeuwen, Robert et al. | 2020
- 1
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Non-equilibrium Dynamical Mean-Field TheoryEckstein, Martin et al. | 2020
- 10
-
Correlations and Effective Interactions from First Principles Using Quantum Monte CarloWagner, Lucas K. et al. | 2020
- 3
-
Diagrammatic Monte Carlo and GW Approximation for Jellium and Hydrogen ChainVan Houcke, Kris / Tupitsyn, Igor S. / Prokof’ev, Nikolay V. et al. | 2020
- 9
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Coupled Cluster and Quantum Chemistry Schemes for SolidsGrüneis, Andreas et al. | 2020
- 4
-
Optimal Control Theory for Electronic Structure MethodsCastro, Alberto et al. | 2020
- 91
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Atomistic Simulations: An IntroductionAndreoni, Wanda / Yip, Sidney et al. | 2020
- 57
-
Extending the Scale with Real-Space Methods for the Electronic Structure ProblemChelikowsky, James R. et al. | 2020
- 58
-
MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo SamplingHutter, Jürg / Wilhelm, Jan / Rybkin, Vladimir V. / Del Ben, Mauro / VandeVondele, Joost et al. | 2020
- 46
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Accelerated Molecular Dynamics for Ab Initio Electronic SimulationsMazzola, Guglielmo / Sorella, Sandro et al. | 2020
- 49
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Metadynamics: A Unified Framework for Accelerating Rare Events and Sampling Thermodynamics and KineticsBussi, Giovanni / Laio, Alessandro / Tiwary, Pratyush et al. | 2020
- 51
-
Novel Enhanced Sampling Strategies for Transitions Between Ordered and Disordered StructuresPietrucci, Fabio et al. | 2020
- 50
-
Variationally Enhanced SamplingValsson, Omar / Parrinello, Michele et al. | 2020
- 55
-
Water: Many-Body Potential from First Principles (From the Gas to the Liquid Phase)Paesani, Francesco et al. | 2020
- 56
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Neural Network Potentials in Materials ModelingHellström, Matti / Behler, Jörg et al. | 2020
- 24
-
Computational Methods for Long-Timescale Atomistic SimulationsUberuaga, Blas Pedro / Perez, Danny et al. | 2020
- 28
-
Exploring Potential Energy Surfaces with Saddle Point SearchesÁsgeirsson, Vilhjálmur / Jónsson, Hannes et al. | 2020
- 29
-
Off-Lattice Kinetic Monte Carlo MethodsTrochet, Mickaël / Mousseau, Normand / Béland, Laurent Karim / Henkelman, Graeme et al. | 2020
- 25
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Accelerated Molecular Dynamics Methods in a Massively Parallel WorldZamora, R. J. / Perez, Danny / Martinez, E. / Uberuaga, Blas Pedro / Voter, Arthur F. et al. | 2020
- 27
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Mathematical Foundations of Accelerated Molecular Dynamics MethodsLelièvre, Tony et al. | 2020
- 26
-
Temporal Acceleration in Coupled Continuum-Atomistic MethodsKim, Woo Kyun / Tadmor, Ellad B. et al. | 2020
- 31
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Long-Timescale Simulations: Challenges, Pitfalls, Best Practices, for Development and ApplicationsHenkelman, Graeme / Jónsson, Hannes / Lelièvre, Tony / Mousseau, Normand / Voter, Arthur F. et al. | 2020
- 94
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Modeling Tools for Magnetism, Magnetic Materials, and Spintronics: OverviewSanvito, Stefano et al. | 2020
- 70
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Time-Dependent Density Functional Theory for Spin DynamicsElliott, Peter / Stamenova, Maria / Simoni, Jacopo / Sharma, Sangeeta / Sanvito, Stefano / Gross, Eberhard K. U. et al. | 2020
- 72
-
Landau-Lifshitz-Bloch Approach for Magnetization Dynamics Close to Phase TransitionChubykalo-Fesenko, Oksana / Nieves, Pablo et al. | 2020
- 73
-
Density Functional Theory for Magnetism and Magnetic AnisotropyBihlmayer, Gustav et al. | 2020
- 74
-
Many-Body Spin Excitations in Ferromagnets from First PrinciplesFriedrich, Christoph / Müller, Mathias C. T. D. / Blügel, Stefan et al. | 2020
- 75
-
Non-equilibrium Green’s Function Methods for Spin Transport and DynamicsRungger, Ivan / Droghetti, Andrea / Stamenova, Maria et al. | 2020
- 76
-
Spintronics in MicromagneticsAbert, Claas et al. | 2020
- 95
-
Quantum Monte Carlo for Electronic Systems Containing d and f ElectronsWagner, Lucas K. et al. | 2020
- 97
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Atomistic Spin-Lattice DynamicsMa, Pui-Wai / Dudarev, S. L. et al. | 2020
- 77
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Modeling of Microstructure Evolution: Mesoscale ChallengesStan, Marius / Sarrao, John L. et al. | 2020
- 86
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Mesoscale Modeling of Dislocation-Interactions in Multilayered MaterialsShao, Shuai / Zhou, Caizhi / Misra, Amit / Wang, Jian et al. | 2020
- 85
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Advances in Discrete Dislocation Dynamics SimulationsLeSar, Richard / Capolungo, Laurent et al. | 2020
- 82
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Mesoscale, Microstructure-Sensitive Modeling for Interface-Dominated, Nanostructured MaterialsBeyerlein, Irene J. / Knezevic, Marko et al. | 2020
- 83
-
Adaptive Physics Refinement at the Microstructure ScaleGermann, Timothy C. et al. | 2020
- 84
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Synchrotron Capabilities to Understand Microstructure of Additively Manufactured Materials: Challenges and Opportunities for Modeling and SimulationsRollett, Anthony D. et al. | 2020
- 87
-
Computational Modeling of Morphology Evolution in Metal-Based Battery ElectrodesSrinivasan, Venkat / Higa, Kenneth / Barai, Pallab / Xie, Yuanyuan et al. | 2020
- 98
-
Incorporating the Element of Stochasticity in Coarse-Grained Modeling of Materials MechanicsHomer, Eric R. / Chen, Ying / Schuh, Christopher A. et al. | 2020
- 99
-
Shear Transformation Zone Dynamics Modeling of Deformation in Metallic GlassesLi, Lin / Homer, Eric R. et al. | 2020
- 100
-
Kinetic Monte Carlo Modeling of Martensitic Phase Transformation DynamicsChen, Ying et al. | 2020
- 101
-
Object Kinetic Monte Carlo (OKMC): A Coarse-Grained Approach to Radiation DamageDomain, Christophe / Becquart, Charlotte S. et al. | 2020
- 103
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The Stochastic Nature of Deformation Twinning: Application to HCP MaterialsBeyerlein, Irene J. / Arul Kumar, M. et al. | 2020
- 93
-
Soft Matter/Polymer Simulations and Bridging Scales: OverviewKremer, Kurt et al. | 2020
- 38
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Polymer SolutionsDünweg, Burkhard et al. | 2020
- 33
-
From the Atomistic to the Macromolecular Scale: Distinct Simulation Approaches for Polyelectrolyte SolutionsSmiatek, Jens / Holm, Christian et al. | 2020
- 34
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Resolving Properties of Entangled Polymers Melts Through Atomistic Derived Coarse-Grained ModelsGrest, Gary S. / Michael Salerno, K. / Peters, Brandon L. / Ge, Ting / Perahia, Dvora et al. | 2020
- 37
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Top-Down Hybrid Models of PolymersDaoulas, Kostas Ch. et al. | 2020
- 39
-
Multiscale Concepts in Simulations of Organic SemiconductorsAndrienko, Denis et al. | 2020
- 89
-
Adaptive Resolution Molecular Dynamics TechniquePraprotnik, M. / Cortes-Huerto, R. / Potestio, R. / Delle Site, L. et al. | 2020
- 40
-
Data-Driven Methods in Multiscale Modeling of Soft MatterBereau, Tristan et al. | 2020
- 35
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Hydrodynamics in Motile Active MatterWinkler, Roland G. / Gompper, Gerhard et al. | 2020
- 41
-
Recent Advances in Crystal Plasticity ModelingCai, Wei / Ghosh, Somnath et al. | 2020
- 22
-
Ab Initio Models of DislocationsClouet, Emmanuel et al. | 2020
- 21
-
Modeling the Thermally Activated Mobility of Dislocations at the Atomic ScaleProville, Laurent / Rodney, David et al. | 2020
- 20
-
Dislocation Analysis Tool for Atomistic SimulationsStukowski, Alexander et al. | 2020
- 19
-
Line Dislocation Dynamics Simulations with Complex PhysicsSills, R. B. / Aubry, S. et al. | 2020
- 18
-
Continuum Dislocation Dynamics: Classical Theory and Contemporary ModelsEl-Azab, Anter / Po, Giacomo et al. | 2020
- 17
-
Connecting Lower and Higher Scales in Crystal Plasticity ModelingMcDowell, David L. et al. | 2020
- 13
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Developing Virtual Microstructures and Statistically Equivalent Representative Volume Elements for Polycrystalline MaterialsGhosh, Somnath / Groeber, Michael A. et al. | 2020
- 15
-
Polycrystal Plasticity Models Based on Green’s Functions: Mean-Field Self-Consistent and Full-Field Fast Fourier Transform FormulationsLebensohn, Ricardo A. et al. | 2020
- 16
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Computationally Efficient Crystal Plasticity Simulations Using Spectral DatabasesKalidindi, Surya R. / Gupta, Akash / Popova, Evdokia et al. | 2020
- 14
-
Advances in Computational Mechanics to Address Challenges in Crystal Plasticity FEMGhosh, Somnath et al. | 2020
- 92
-
Materials Informatics: OverviewMarzari, Nicola et al. | 2020
- 60
-
The Materials Project: Accelerating Materials Design Through Theory-Driven Data and ToolsJain, Anubhav / Montoya, Joseph / Dwaraknath, Shyam / Zimmermann, Nils E. R. / Dagdelen, John / Horton, Matthew / Huck, Patrick / Winston, Donny / Cholia, Shreyas / Ong, Shyue Ping et al. | 2020
- 63
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The AFLOW Fleet for Materials DiscoveryToher, Cormac / Oses, Corey / Hicks, David / Gossett, Eric / Rose, Frisco / Nath, Pinku / Usanmaz, Demet / Ford, Denise C. / Perim, Eric / Calderon, Camilo E. et al. | 2020
- 64
-
Open-Science Platform for Computational Materials Science: AiiDA and the Materials CloudPizzi, Giovanni et al. | 2020
- 62
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The PAULING FILE Project and Materials Platform for Data Science: From Big Data Toward Materials GenomeBlokhin, Evgeny / Villars, Pierre et al. | 2020
- 66
-
Crystallography Open Database (COD)Gražulis, Saulius / Merkys, Andrius / Vaitkus, Antanas et al. | 2020
- 67
-
Quantum Machine Learning in Chemistry and MaterialsHuang, Bing / Symonds, Nadine O. / von Lilienfeld, O. Anatole et al. | 2020
- 68
-
Machine Learning of Atomic-Scale Properties Based on Physical PrinciplesCeriotti, Michele / Willatt, Michael J. / Csányi, Gábor et al. | 2020
- 59
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Machine Learning and Big-Data in Computational ChemistryGómez-Bombarelli, Rafael / Aspuru-Guzik, Alán et al. | 2020