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TUhjnbcbe - 2022/4/6 20:07:00
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TB2J是一个开源python包,用于计算DFT海森堡模型中的磁相互作用参数。它利用磁力定理,将局部刚性自旋旋转作为格林函数法中的扰动。TB2J特色:

CalculatesparametersinHeisenbergmodel,includingisotropicexchange,anisotropicexchange,Dyzanoshinskii-Moriyainteraction.CanusetheinputfrommanyDFTcodeswithWannier90,e.g.Abinit,QuantumEspresso,Siesta,VASP,etc.CanuseinputfromDFTcodeswithnumericalorbitalsfromSiesta.CalculatemagnonbandstructurefromtheHeisenbergHamiltonian.Generateinputforspindynamics/MonteCarlocodesMULTIBINIT.RequireonlygroundstateDFTcalculation.Noneedforsupercells.Calculatemagneticinteractionuptolargedistance.Minimaluserinput,whichallowsforablack-boxlikeexperienceandautomaticworkflows.VersatileAPIonboththeinput(DFTHamiltonian)andtheoutput(Heisenbergmodel)sides.TB2J安装:

pipinstallTB2JTB2J内部框架:TB2J下载链接:

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