tag:joss.theoj.org,2005:/papers/reviewed_by/@xwang862Journal of Open Source Software2023-05-17T20:57:41ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/40812023-05-17T20:57:41Z2023-05-18T07:50:05ZAtomic Simulation Interface (ASI): application programming interface for electronic structure codesacceptedv1.02022-12-12 16:56:15 UTC852023-05-17 20:57:41 UTC820235186PavelV.StishenkoCardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff, United Kingdom0000-0003-4653-9899ThomasW.KealScientific Computing Department, STFC Daresbury Laboratory, Keckwick Lane, Daresbury, Warrington WA4 4AD, United Kingdom0000-0001-8747-3975ScottM.WoodleyDepartment of Chemistry, Kathleen Lonsdale Materials Chemistry, University College London, London, United Kingdom0000-0003-3418-9043VolkerBlumThomas Lord Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, United States0000-0001-8660-7230BenjaminHourahineSUPA, Department of Physics, University of Strathclyde, John Anderson Building, 107 Rottenrow, Glasgow G4 0NG, United Kingdom0000-0002-7667-7101ReinhardJ.MaurerDepartment of Chemistry, University of Warwick, Coventry, CV4 7AL, United Kingdom, Department of Physics, University of Warwick, Coventry, CV4 7AL, United Kingdom0000-0002-3004-785XAndrewJ.LogsdailCardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff, United Kingdom0000-0002-2277-415X10.21105/joss.05186https://doi.org/10.5281/zenodo.7931108Chttps://joss.theoj.org/papers/10.21105/joss.05186.pdfPython, DFTtag:joss.theoj.org,2005:Paper/15392020-03-30T20:54:47Z2021-02-15T11:30:55ZPyZFS: A Python package for first-principles calculations of zero-field splitting tensorsacceptedv1.02020-03-02 20:58:13 UTC472020-03-30 20:54:47 UTC520202160HeMaDepartment of Chemistry, University of Chicago, Chicago, IL 60637, USA, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, IL 60439, USA0000-0001-8987-8562MarcoGovoniMaterials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, IL 60439, USA, Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA0000-0001-6303-2403GiuliaGalliDepartment of Chemistry, University of Chicago, Chicago, IL 60637, USA, Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, IL 60439, USA0000-0002-8001-529010.21105/joss.02160https://doi.org/10.5281/zenodo.3728346Pythonhttps://joss.theoj.org/papers/10.21105/joss.02160.pdfmaterials science, electron spin, zero field splitting, density functional theory, point defects