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Electronic correlation in nearly free electron metals with beyond-DFT methods

npj Computational Materials 2022年第1期8卷 1756-1762页

作者： subhasish mandal Kristjan Haule Karin M.Rabe David Vanderbilt Department of Physics and Astronomy West Virginia UniversityMorgantownWVUSA Department of Physics and Astronomy Rutgers UniversityPiscatawayNJUSA

For more than three decades,nearly free-electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory(DFT)than indicated by angle-resolved photoemission(ARPES)***,we systematically investigate this using first principles calculations for alkali and alkaline-earth metals using DFT and various beyond-DFT methods such as meta-GGA,G0W0,hybrid functionals(YS-PBE0,B3LYP),and LDA+*** find that the static non-local exchange,as partly included in the hybrid functionals,significantly increase the bandwidths even compared to LDA,while the G0W0 bands are only slightly narrower than in *** agreement with the ARPES is best when the local approximation to the self-energy is used in the LDA+eDMFT *** infer that even moderately correlated systems with partially occupied s orbitals,which were assumed to approximate the uniform electron gas,are very well described in terms of short-range dynamical correlations that are only local to an atom.

关键词： metals assumed narrow

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Systematic beyond-DFT study of binary transition metal oxides

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npj Computational Materials 2019年第1期5卷 124-131页

作者： subhasish mandal Kristjan Haule Karin M.Rabe David Vanderbilt Department of Physics and Astronomy Rutgers UniversityPiscatawayNJUSA

Various methods going beyond density functional theory(DFT),such as DFT+U,hybrid functionals,meta-GGAs,GW,and DFTembedded dynamical mean field theory(eDMFT),have been developed to describe the electronic structure of correlated materials,but it is unclear how accurate these methods can be expected to be when applied to a given strongly correlated *** is thus of pressing interest to compare their accuracy as they apply to different categories of *** we introduce a novel paradigm in which a chosen set of beyond-DFT methods is systematically and uniformly tested on a chosen class of *** a first application,we choose the target materials to be the binary transition metal oxides FeO,CoO,MnO,and NiO in their antiferromagnetic phase and present a head-to-head comparison of spectral properties as computed using the various *** also compare with available experimental angle-resolved photoemission spectroscopy(ARPES),inverse-photoemission spectroscopy,and with optical *** the class of compounds studied here,we find that both B3LYP and eDMFT reproduce the experiments quite well,with eDMFT doing best,in particular when comparing with the ARPES data.

关键词： materials oxides transition

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The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

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npj Computational Materials 2020年第1期6卷 234-246页

作者： Kamal Choudhary Kevin F.Garrity Andrew C.E.Reid Brian DeCost Adam J.Biacchi Angela R.Hight Walker Zachary Trautt Jason Hattrick-Simpers A.Gilad Kusne Andrea Centrone Albert Davydov Jie Jiang Ruth Pachter Gowoon Cheon Evan Reed Ankit Agrawal Xiaofeng Qian Vinit Sharma Houlong Zhuang Sergei V.Kalinin Bobby G.Sumpter Ghanshyam Pilania Pinar Acar subhasish mandal Kristjan Haule David Vanderbilt Karin Rabe Francesca Tavazza Materials Measurement Laboratory National Institute of Standards and TechnologyGaithersburgMD 20899USA Theiss Research La JollaCA 92037USA Department of Chemistry and Biochemistry University of MarylandCollege ParkMD 20742USA Physical Measurement Laboratory National Institute of Standards and TechnologyGaithersburgMD 20899USA Materials and Manufacturing Directorate Air Force Research LaboratoryWright–Patterson Air Force BaseDaytonOH 45433USA Department of Materials Science and Engineering Stanford UniversityStanfordCA 94305USA Department of Electrical and Computer Engineering Northwestern UniversityEvanstonIL 60208USA Department of Materials Science and Engineering Texas A&M UniversityTexasTX 77843USA Joint Institute for Computational Sciences University of TennesseeKnoxvilleTN 37996USA National Institute for Computational Sciences Oak Ridge National LaboratoryOak RidgeTN 37831USA School for Engineering of Matter Transport and Energy Arizona State UniversityTempeAZ 85287USA Center for Nanophase Materials Sciences Oak Ridge National LaboratoryOak RidgeTN 37831USA Materials Science and Technology Division Los Alamos National LabLos AlamosNM 87545USA Department of Mechanical Engineering Virginia TechBlacksburgVA 24061USA Department of Physics and Astronomy Rutgers UniversityPiscatawayNJ 08901USA

The Joint Automated Repository for Various Integrated Simulations(JARVIS)is an integrated infrastructure to accelerate materials discovery and design using density functional theory(DFT),classical force-fields(FF),and machine learning(ML)*** is motivated by the Materials Genome Initiative(MGI)principles of developing open-access databases and tools to reduce the cost and development time of materials discovery,optimization,and deployment.

关键词： automated JAR databases

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