001008875 001__ 1008875
001008875 005__ 20230704203323.0
001008875 0247_ $$2doi$$a10.24435/MATERIALSCLOUD:9S-TX
001008875 037__ $$aFZJ-2023-02519
001008875 041__ $$aEnglish
001008875 1001_ $$0P:(DE-Juel1)157882$$aRüssmann, Philipp$$b0$$eCorresponding author$$ufzj
001008875 245__ $$aThe AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations
001008875 260__ $$bMaterials Cloud$$c2021
001008875 3367_ $$2BibTeX$$aMISC
001008875 3367_ $$0PUB:(DE-HGF)32$$2PUB:(DE-HGF)$$aDataset$$bdataset$$mdataset$$s1688474515_20784
001008875 3367_ $$026$$2EndNote$$aChart or Table
001008875 3367_ $$2DataCite$$aDataset
001008875 3367_ $$2ORCID$$aDATA_SET
001008875 3367_ $$2DINI$$aResearchData
001008875 520__ $$aLandau-Lifshitz-Gilbert (LLG) spin-dynamics calculations based on the extended Heisenberg Hamiltonian is an important tool in computational materials science involving magnetic materials. LLG simulations allow to bridge the gap from expensive quantum mechanical calculations with small unit cells to large supercells where the collective behavior of millions of spins can be studied. In this work we present the AiiDA-Spirit plugin that connects the spin-dynamics code Spirit to the AiiDA framework. AiiDA provides a Python interface that facilitates performing high-throughput calculations while automatically augmenting the calculations with metadata describing the data provenance between calculations in a directed acyclic graph. The AiiDA-Spirit interface thus provides an easy way for high-throughput spin-dynamics calculations. The interface to the AiiDA infrastructure furthermore has the advantage that input parameters for the extended Heisenberg model can be extracted from high-throughput first-principles calculations including a proper treatment of the data provenance that ensures reproducibility of the calculation results in accordance to the FAIR principles. We describe the layout of the AiiDA-Spirit plugin and demonstrate its capabilities using selected examples for LLG spin-dynamics and Monte Carlo calculations. Furthermore, the integration with first-principles calculations through AiiDA is demonstrated at the example of gamma-Fe, where the complex spin-spiral ground state is investigated.
001008875 536__ $$0G:(DE-HGF)POF4-5211$$a5211 - Topological Matter (POF4-521)$$cPOF4-521$$fPOF IV$$x0
001008875 536__ $$0G:(BMBF)390534769$$aEXC 2004:  Matter and Light for Quantum Computing (ML4Q) (390534769)$$c390534769$$x1
001008875 588__ $$aDataset connected to DataCite
001008875 650_7 $$2Other$$adensity-functional theory
001008875 650_7 $$2Other$$aspin-dynamics
001008875 650_7 $$2Other$$aLandau-Lifshitz-Gilbert equation
001008875 650_7 $$2Other$$aLLG
001008875 650_7 $$2Other$$aMonte Carlo
001008875 650_7 $$2Other$$askyrmion
001008875 7001_ $$0P:(DE-HGF)0$$aRibas Sobreviela, Jordi$$b1
001008875 7001_ $$0P:(DE-Juel1)174583$$aSallermann, Moritz$$b2$$ufzj
001008875 7001_ $$0P:(DE-Juel1)162311$$aHoffmann, Markus$$b3$$ufzj
001008875 7001_ $$0P:(DE-Juel1)138265$$aRhiem, Florian$$b4$$ufzj
001008875 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b5$$ufzj
001008875 773__ $$a10.24435/MATERIALSCLOUD:9S-TX$$v2021.203
001008875 909CO $$ooai:juser.fz-juelich.de:1008875$$pVDB
001008875 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)157882$$aForschungszentrum Jülich$$b0$$kFZJ
001008875 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)174583$$aForschungszentrum Jülich$$b2$$kFZJ
001008875 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)162311$$aForschungszentrum Jülich$$b3$$kFZJ
001008875 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)138265$$aForschungszentrum Jülich$$b4$$kFZJ
001008875 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)130548$$aForschungszentrum Jülich$$b5$$kFZJ
001008875 9131_ $$0G:(DE-HGF)POF4-521$$1G:(DE-HGF)POF4-520$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-5211$$aDE-HGF$$bKey Technologies$$lNatural, Artificial and Cognitive Information Processing$$vQuantum Materials$$x0
001008875 920__ $$lyes
001008875 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x0
001008875 9201_ $$0I:(DE-Juel1)PGI-1-20110106$$kPGI-1$$lQuanten-Theorie der Materialien$$x1
001008875 9201_ $$0I:(DE-82)080012_20140620$$kJARA-HPC$$lJARA - HPC$$x2
001008875 9201_ $$0I:(DE-82)080009_20140620$$kJARA-FIT$$lJARA-FIT$$x3
001008875 980__ $$adataset
001008875 980__ $$aVDB
001008875 980__ $$aI:(DE-Juel1)IAS-1-20090406
001008875 980__ $$aI:(DE-Juel1)PGI-1-20110106
001008875 980__ $$aI:(DE-82)080012_20140620
001008875 980__ $$aI:(DE-82)080009_20140620
001008875 980__ $$aUNRESTRICTED