tag:joss.theoj.org,2005:/papers/tagged/DFTJournal of Open Source Software2023-11-21T16:42:45ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/47252023-11-21T16:42:45Z2023-11-22T00:01:01ZThe 2DECOMP&FFT library: an update with new CPU/GPU capabilitiesacceptedV2.0.02023-08-30 13:10:08 UTC912023-11-21 16:42:45 UTC820235813StefanoRolfoSTFC Daresbury Laboratory, Scientific Computing Department, UKRI, UK0000-0001-6325-7629CédricFlageulPPRIME institute, Curiosity Group, Université de Poitiers, CNRS, ISAE-ENSMA, Poitiers, FrancePaulBartholomewEPCC, The University of Edinburgh, Edinburgh, UKFilippoSpigaNVIDIA Corporation, Cambridge, UKSylvainLaizetDepartment of Aeronautics, Imperial College London, London, UK10.21105/joss.05813https://doi.org/10.5281/zenodo.10160599Fortran, C++https://joss.theoj.org/papers/10.21105/joss.05813.pdfFFT, Finite Difference Discretisation, Pencil Decompositiontag: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/41512023-05-03T14:20:39Z2023-05-04T00:01:31Zexcitingtools: An exciting Workflow Toolacceptedv1.1.02023-01-05 23:47:51 UTC852023-05-03 14:20:39 UTC820235148AlexanderBuccheriHumboldt-Universität zu Berlin, Berlin, Germany, Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany0000-0001-5983-8631FabianPeschelHumboldt-Universität zu Berlin, Berlin, Germany0000-0003-0619-6713BenediktMaurerHumboldt-Universität zu Berlin, Berlin, Germany0000-0001-9152-7390MaraVoiculescuHumboldt-Universität zu Berlin, Berlin, Germany0000-0003-4393-8528DanielT.SpeckhardHumboldt-Universität zu Berlin, Berlin, Germany0000-0002-9849-0022HannahKleineHumboldt-Universität zu Berlin, Berlin, Germany0000-0003-2251-8719ElisaStephanHumboldt-Universität zu Berlin, Berlin, Germany0000-0002-6359-9044MartinKubanHumboldt-Universität zu Berlin, Berlin, Germany0000-0002-1619-2460ClaudiaDraxlHumboldt-Universität zu Berlin, Berlin, Germany0000-0003-3523-665710.21105/joss.05148https://doi.org/10.5281/zenodo.7799887Pythonhttps://joss.theoj.org/papers/10.21105/joss.05148.pdfPhysics, DFT, Workflowtag: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/8382019-03-14T13:51:30Z2021-02-15T11:32:35Zdfitspy: a dfits|fitsort implementation in pythonacceptedv19.1.52019-01-29 01:43:19 UTC352019-03-14 13:51:30 UTC420191249RomainThomasEuropean Southern Observatory, Av. Alonso de Córdoa 3107, 7630355 Vitacura, Santiago, Chile0000-0001-8385-327610.21105/joss.01249https://doi.org/10.5281/zenodo.2592698Pythonhttps://joss.theoj.org/papers/10.21105/joss.01249.pdffits files, Astronomytag:joss.theoj.org,2005:Paper/6422019-02-06T01:34:10Z2021-02-15T11:32:56Zfibergen: An introductory tool for FFT-based material homogenizationaccepted2018.12018-09-28 15:07:49 UTC342019-02-06 01:34:10 UTC420191027FelixOspaldResearch Group Numerical Mathematics (Partial Differential Equations), Faculty of Mathematics, TU Chemnitz, Chemnitz, Germany0000-0001-8372-917910.21105/joss.01027https://doi.org/10.5281/zenodo.2556861C++, Pythonhttps://joss.theoj.org/papers/10.21105/joss.01027.pdfmaterial homogenization, FFT, heat equation, Stokes flow, Darcy flow, linear elasticity, hyperelasticitytag:joss.theoj.org,2005:Paper/8152019-01-16T12:12:01Z2021-02-15T11:32:39Zstats19: A package for working with open road crash dataaccepted0.1.12019-01-15 14:40:47 UTC332019-01-16 12:12:01 UTC420191181RLovelaceInstitute for Transport Studies (ITS) and Leeds Institute for Data Analytics (LIDA), University of Leeds0000-0001-5679-6536MMorganInstitute for Transport Studies (ITS) and Leeds Institute for Data Analytics (LIDA), University of LeedsLHamaInstitute for Transport Studies (ITS) and Leeds Institute for Data Analytics (LIDA), University of Leeds0000-0003-1912-4890MPadghamATFutures GmbH.0000-0003-2172-526510.21105/joss.01181https://doi.org/10.5281/zenodo.2540781Rhttps://joss.theoj.org/papers/10.21105/joss.01181.pdfstats19, crashes, dft, road safetytag:joss.theoj.org,2005:Paper/5872018-08-08T09:19:34Z2020-03-14T00:51:59Zjstor: Import and Analyse Data from Scientific Textsacceptedv0.3.22018-08-07 15:31:30 UTC282018-08-08 09:19:34 UTC32018883ThomasKlebelDepartment of Sociology, University of Graz0000-0002-7331-475110.21105/joss.00883https://doi.org/10.5281/zenodo.1341034Rhttps://joss.theoj.org/papers/10.21105/joss.00883.pdfJSTOR, DfR, Data for Research, scientometrics, bibliometrics, text mining, text analysis, citation analysistag:joss.theoj.org,2005:Paper/5262018-08-07T15:30:53Z2021-02-15T11:33:17Zeffmass: An effective mass packageacceptedv1.0.b12018-06-25 21:19:12 UTC282018-08-07 15:30:53 UTC32018797LucyD.WhalleyDepartment of Materials, Imperial College London, London, United Kingdom0000-0002-2992-987110.21105/joss.00797https://doi.org/10.5281/zenodo.1338919Python, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.00797.pdfmaterials science, DFTtag:joss.theoj.org,2005:Paper/4742018-06-15T12:49:55Z2021-02-15T11:33:26ZGalore: Broadening and weighting for simulation of photoelectron spectroscopyaccepted0.5.02018-04-23 10:33:16 UTC262018-06-15 12:49:55 UTC32018773AdamJ.JacksonDept of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, UK0000-0001-5272-6530AlexM.GanoseDept of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, UK, Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK0000-0002-4486-3321AnnaRegoutzDept of Materials, Imperial College London, London SW7 2AZ, UK0000-0002-3747-3763RussellG.EgdellDept of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QR, UKDavidO.ScanlonDept of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK, Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, UK, Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK0000-0001-9174-860110.21105/joss.00773https://doi.org/10.5281/zenodo.1240359Python, Roffhttps://joss.theoj.org/papers/10.21105/joss.00773.pdfab initio, density of states, density-functional theory, DFT, photoemission, raman spectroscopy, ir spectroscopy, chemistry, physics