tag:joss.theoj.org,2005:/papers/tagged/electronic%20structureJournal of Open Source Software2024-02-01T01:34:57ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/46312024-02-01T01:34:57Z2024-02-02T00:00:56Ztightbinder: A Python package for semi-empirical tight-binding models of crystalline and disordered solidsacceptedv0.12023-07-28 16:04:25 UTC942024-02-01 01:34:57 UTC920245810AlejandroJoséUría-ÁlvarezDepartamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, 28049 Madrid, Spain0000-0001-6668-7333JuanJoséPalaciosDepartamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, 28049 Madrid, Spain, Instituto Nicolás Cabrera, Condensed Matter Physics Centre (IFIMAC), 28049 Madrid, Spain0000-0003-2378-086610.21105/joss.05810https://doi.org/10.5281/zenodo.10496449Pythonhttps://joss.theoj.org/papers/10.21105/joss.05810.pdfcondensed matter physics, electronic structure, tight-binding, Slater-Kostertag:joss.theoj.org,2005:Paper/47492024-01-15T13:46:58Z2024-01-19T07:49:00Zeasyunfold: A Python package for unfolding electronic band structuresacceptedv0.3.02023-09-12 14:37:55 UTC932024-01-15 13:46:58 UTC920245974BonanZhuDepartment of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom0000-0001-5601-6130SeánR.KavanaghDepartment of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, Department of Materials, Imperial College London, London, United Kingdom0000-0003-4577-9647DavidScanlonDepartment of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom, School of Chemistry, University of Birmingham, Birmingham, United Kingdom0000-0001-9174-860110.21105/joss.05974https://doi.org/10.5281/zenodo.10510884Pythonhttps://joss.theoj.org/papers/10.21105/joss.05974.pdfmaterials science, first-principles, density functional theorytag: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/39982023-02-03T08:56:29Z2023-02-04T00:00:40Zpy-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculationsaccepted0.3.12022-11-10 17:16:22 UTC822023-02-03 08:56:29 UTC820234962AlexanderG.SquiresDepartment of Chemistry, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom0000-0001-6967-3690DavidO.ScanlonDepartment of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom0000-0001-9174-8601BenjaminJ.MorganDepartment of Chemistry, University of Bath, Bath, United Kingdom, The Faraday Institution, Didcot, United Kingdom0000-0002-3056-823310.21105/joss.04962https://doi.org/10.5281/zenodo.7567782Pythonhttps://joss.theoj.org/papers/10.21105/joss.04962.pdfmaterials modelling, materials physics, materials chemistry, thermodynamicstag:joss.theoj.org,2005:Paper/36772022-09-23T14:44:23Z2022-09-26T12:03:03Zsolid_dmft: gray-boxing DFT+DMFT materials simulations with TRIQSaccepted3.1.12022-06-24 14:30:46 UTC772022-09-23 14:44:23 UTC720224623MaximilianE.MerkelMaterials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland0000-0003-2589-9625AlbertoCartaMaterials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland0000-0003-0705-0281SophieBeckCenter for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, USA0000-0002-9336-6065AlexanderHampelCenter for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, USA0000-0003-1041-861410.21105/joss.04623https://doi.org/10.5281/zenodo.7105085PHPhttps://joss.theoj.org/papers/10.21105/joss.04623.pdfPython, electronic structure theory, solid-state, computational materials science, correlated electrons, dynamical mean-field theorytag:joss.theoj.org,2005:Paper/24402021-03-17T01:15:55Z2021-03-18T00:01:35ZIFermi: A python library for Fermi surface generation and analysisacceptedv.0.2.12021-03-04 18:16:54 UTC592021-03-17 01:15:55 UTC620213089AlexM.GanoseEnergy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA0000-0002-4486-3321AmySearleMaterials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Clarendon Laboratory, Department of Physics, University of Oxford, OX1 3PU, UKAnubhavJainEnergy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA0000-0001-5893-9967SinéadM.GriffinMaterials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA0000-0002-9943-486610.21105/joss.03089https://doi.org/10.5281/zenodo.4609270Pythonhttps://joss.theoj.org/papers/10.21105/joss.03089.pdfelectronic structure, fermi surface, spin texture, materials science, chemistry, physicstag:joss.theoj.org,2005:Paper/20602021-01-07T22:06:36Z2021-12-27T17:54:04ZGIMS: Graphical Interface for Materials Simulationsaccepted1.0.02020-10-06 15:26:57 UTC572021-01-07 22:06:36 UTC620212767SebastianKokottThe NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society, Berlin, Germany0000-0003-1066-6909IkerHurtadoThe NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society, Berlin, Germany0000-0003-3805-4912ChristianVorwerkInstitut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-2516-9553ClaudiaDraxlInstitut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany0000-0003-3523-6657VolkerBlumDepartment of Mechanical Engineering and Materials Science, Duke University, Durham, NC, United States of America0000-0001-8660-7230MatthiasSchefflerThe NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society, Berlin, Germany0000-0002-1280-987310.21105/joss.02767https://doi.org/10.5281/zenodo.4386436Python, JavaScripthttps://joss.theoj.org/papers/10.21105/joss.02767.pdfComputational Materials Science, Electronic Structure Theory, Density Functional Theorytag:joss.theoj.org,2005:Paper/2392017-10-15T00:00:00Z2021-02-15T11:34:00ZUglyMol: a WebGL macromolecular viewer focused on the electron densityacceptedv0.5.72017-07-20 09:14:02 UTC182017-10-15 00:00:00 UTC22017350MarcinWojdyrDiamond Light Source Ltd, Harwell Campus, Didcot, OX11 0DE, UK, Global Phasing Ltd, Sheraton House, Cambridge, CB3 0AX, UK0000-0003-3980-409210.21105/joss.00350https://doi.org/10.5281/zenodo.1009695JavaScripthttps://joss.theoj.org/papers/10.21105/joss.00350.pdfprotein structure visualization, electron density, WebGL