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001031874 0247_ $$2doi$$a10.1088/2516-1075/ad48ec
001031874 0247_ $$2datacite_doi$$a10.34734/FZJ-2024-05882
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001031874 1001_ $$0P:(DE-HGF)0$$aBlum, Volker$$b0$$eCorresponding author
001031874 245__ $$aRoadmap on methods and software for electronic structure based simulations in chemistry and materials
001031874 260__ $$aPhiladelphia, PA$$bIOP Publishing Ltd.$$c2024
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001031874 520__ $$aThis Roadmap article provides a succinct, comprehensive overview of the state of electronic structure methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Each contribution addresses the status of a particular area, as well as current challenges and anticipated future advances, with a particular eye towards software related aspects and providing key references for further reading. Foundational sections cover density functional theory and its implementation in real-world simulation frameworks, Green's function based many-body perturbation theory, wave-function based and stochastic electronic structure approaches, relativistic effects and semiempirical electronic structure theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the electronic structure, challenges for computational spectroscopy simulations, and exploration of complex potential energy surfaces. The final sections summarize practical aspects, including computational workflows for complex simulation tasks, the impact of current and future high-performance computing architectures, software engineering practices, education and training to maintain and broaden the community, as well as the status of and needs for electronic structure based modeling from the vantage point of industry environments. Overall, the field of electronic structure software and method development continues to unlock immense opportunities for future scientific discovery, based on the growing ability of computations to reveal complex phenomena, processes and properties that are determined by the make-up of matter at the atomic scale, with high precision.
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001031874 7001_ $$0P:(DE-HGF)0$$aAsahi, Ryoji$$b1
001031874 7001_ $$0P:(DE-HGF)0$$aAutschbach, Jochen$$b2
001031874 7001_ $$0P:(DE-HGF)0$$aBannwarth, Christoph$$b3
001031874 7001_ $$0P:(DE-Juel1)130545$$aBihlmayer, Gustav$$b4
001031874 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b5
001031874 7001_ $$0P:(DE-HGF)0$$aBurns, Lori A.$$b6
001031874 7001_ $$0P:(DE-HGF)0$$aCrawford, T. Daniel$$b7
001031874 7001_ $$0P:(DE-HGF)0$$aDawson, William$$b8
001031874 7001_ $$0P:(DE-HGF)0$$ade Jong, Wibe Albert$$b9
001031874 7001_ $$0P:(DE-HGF)0$$aDraxl, Claudia$$b10
001031874 7001_ $$0P:(DE-HGF)0$$aFilippi, Claudia$$b11
001031874 7001_ $$0P:(DE-HGF)0$$aGenovese, Luigi$$b12
001031874 7001_ $$0P:(DE-HGF)0$$aGiannozzi, Paolo$$b13
001031874 7001_ $$0P:(DE-HGF)0$$aGovind, Niranjan$$b14
001031874 7001_ $$0P:(DE-HGF)0$$aHammes-Schiffer, Sharon$$b15
001031874 7001_ $$0P:(DE-HGF)0$$aHammond, Jeff R.$$b16
001031874 7001_ $$0P:(DE-HGF)0$$aHourahine, Benjamin$$b17
001031874 7001_ $$0P:(DE-HGF)0$$aJain, Anubhav$$b18
001031874 7001_ $$0P:(DE-HGF)0$$aKanai, Yosuke$$b19
001031874 7001_ $$0P:(DE-HGF)0$$aKent, Paul R C$$b20
001031874 7001_ $$0P:(DE-HGF)0$$aLarsen, Ask Hjorth$$b21
001031874 7001_ $$0P:(DE-HGF)0$$aLehtola, Susi$$b22
001031874 7001_ $$0P:(DE-HGF)0$$aLi, Xiaosong$$b23
001031874 7001_ $$0P:(DE-HGF)0$$aLindh, Roland$$b24
001031874 7001_ $$0P:(DE-HGF)0$$aMaeda, Satoshi$$b25
001031874 7001_ $$0P:(DE-HGF)0$$aMakri, Nancy$$b26
001031874 7001_ $$0P:(DE-HGF)0$$aMoussa, Jonathan$$b27
001031874 7001_ $$0P:(DE-HGF)0$$aNakajima, Takahito$$b28
001031874 7001_ $$0P:(DE-HGF)0$$aNash, Jessica A.$$b29
001031874 7001_ $$0P:(DE-HGF)0$$aOliveira, Micael J. T.$$b30
001031874 7001_ $$0P:(DE-HGF)0$$aPatel, Pansy D.$$b31
001031874 7001_ $$0P:(DE-HGF)0$$aPizzi, Giovanni$$b32
001031874 7001_ $$0P:(DE-HGF)0$$aPourtois, Geoffrey$$b33
001031874 7001_ $$0P:(DE-HGF)0$$aPritchard, Benjamin P.$$b34
001031874 7001_ $$0P:(DE-HGF)0$$aRabani, Eran$$b35
001031874 7001_ $$0P:(DE-HGF)0$$aReiher, Markus$$b36
001031874 7001_ $$0P:(DE-HGF)0$$aReining, Lucia$$b37
001031874 7001_ $$0P:(DE-HGF)0$$aRen, Xinguo$$b38
001031874 7001_ $$0P:(DE-HGF)0$$aRossi, Mariana$$b39
001031874 7001_ $$0P:(DE-HGF)0$$aSchlegel, H. Bernhard$$b40
001031874 7001_ $$0P:(DE-HGF)0$$aSeriani, Nicola$$b41
001031874 7001_ $$0P:(DE-HGF)0$$aSlipchenko, Lyudmila V.$$b42
001031874 7001_ $$0P:(DE-HGF)0$$aThom, Alexander$$b43
001031874 7001_ $$0P:(DE-HGF)0$$aValeev, Edward F.$$b44
001031874 7001_ $$0P:(DE-HGF)0$$aVan Troeye, Benoit$$b45
001031874 7001_ $$0P:(DE-HGF)0$$aVisscher, Lucas$$b46
001031874 7001_ $$0P:(DE-HGF)0$$aVlcek, Vojtech$$b47
001031874 7001_ $$0P:(DE-HGF)0$$aWerner, Hans-Joachim$$b48
001031874 7001_ $$0P:(DE-HGF)0$$aWilliams-Young, David B.$$b49
001031874 7001_ $$0P:(DE-HGF)0$$aWindus, Theresa$$b50$$eCorresponding author
001031874 773__ $$0PERI:(DE-600)2953581-5$$a10.1088/2516-1075/ad48ec$$n4$$p042501$$tElectronic structure$$v6$$x2516-1075$$y2024
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001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Thomas Lord Department of Mechanical Engineering and Materials Science and Department of Chemistry, Duke University, Durham, NC 27708, United States of America$$b0
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8603, Japan$$b1
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Department of Chemistry, University at Buffalo,State University of New York, Buffalo, NY 14260-3000, United States of America$$b2
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Institute of Physical Chemistry, RWTH Aachen University, Aachen, Germany$$b3
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001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, United States of America$$b7
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Molecular Sciences Software Institute, Blacksburg, VA 24060, United States of America$$b7
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a RIKEN Center for Computational Science, Kobe, Japan$$b8
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA, United States of America$$b9
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Physics Department and CSMB, Humboldt-Universität zu Berlin, Zum Großen Windkanal 2, 12489 Berlin, Germany$$b10
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001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a MESA+ Institute for Nanotechnology, University of Twente, PO Box 217, 7500 AE Enschede, The Netherlands$$b11
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a University Grenoble Alpes, MEM, L_Sim, F-38000 Grenoble, France$$b12
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a University Grenoble Alpes, MEM, L_Sim, F-38000 Grenoble, France$$b13
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, WA 99354, United States of America$$b14
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Department of Chemistry, Princeton University, Princeton, NJ 08544, United States of America$$b15
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a NVIDIA Helsinki Oy, Helsinki, Finland$$b16
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a SUPA, Department of Physics, University of Strathclyde, Glasgow, United Kingdom$$b17
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, CA, United States of America$$b18
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Department of Chemistry, Department of Physics and Astronomy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599-3290, United States of America$$b19
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001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Department of Chemistry, University of Helsinki, PO Box 55, FI-00014 Helsinki, Finland$$b22
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Department of Chemistry, University of Washington, Seattle, WA 98195-1700, United States of America$$b23
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Department of Chemistry—BMC, Uppsala University, Uppsala, Sweden$$b24
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Department of Chemistry and Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Sapporo, Hokkaido 060-0810, Japan$$b25
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Department of Chemistry, Department of Physics, and Illinois Quantum Information Science and Technology Center, University of Illinois, Urbana, IL 61801, United States of America$$b26
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001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Molecular Sciences Software Institute, Blacksburg, VA 24060, United States of America$$b29
001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany$$b30
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001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a The Raymond and Beverly Sackler Center of Computational Molecular and Materials Science, Tel Aviv University, Tel Aviv 69978, Israel$$b35
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001031874 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a LSI, CNRS, CEA/DRF/IRAMIS, ´Ecole Polytechnique,Institut Polytechnique de Paris, F-91120 Palaiseau, France and European Theoretical Spectroscopy Facility (ETSF)$$b37
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