Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

Autor: Tait, EW, Ratcliff, LE, Payne, MC, Haynes, PD, Hine, NDM

Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostruct

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::e8d01ce4bb21b2c6c0230944ad353069
http://hdl.handle.net/10044/1/33035

Complexity reduction in density functional theory: Locality in space and energy.

Autor: Dawson W; RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan., Kawashima E; RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan., Ratcliff LE; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom., Kamiya M; Faculty of Regional Studies, Gifu University, Gifu 501-1132, Japan., Genovese L; University Grenoble Alpes, CEA, IRIG-MEM-L_Sim, 38000 Grenoble, France., Nakajima T; RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2023 Apr 28; Vol. 158 (16).

Tackling Disorder in γ-Ga 2 O 3 .

Autor: Ratcliff LE; Department of Materials, Imperial College London, London, SW7 2AZ, UK.; Center for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, BS8 1TS, UK., Oshima T; Department of Electrical and Electronic Engineering, Saga University, Saga, 840-8502, Japan., Nippert F; Technische Universität Berlin, Institute of Solid State Physics, Hardenbergstrasse 36, 10623, Berlin, Germany., Janzen BM; Technische Universität Berlin, Institute of Solid State Physics, Hardenbergstrasse 36, 10623, Berlin, Germany., Kluth E; Institut für Physik, Otto-von-Guericke-Universität Magdeburg, Universitätsplatz 2, 39106, Magdeburg, Germany., Goldhahn R; Institut für Physik, Otto-von-Guericke-Universität Magdeburg, Universitätsplatz 2, 39106, Magdeburg, Germany., Feneberg M; Institut für Physik, Otto-von-Guericke-Universität Magdeburg, Universitätsplatz 2, 39106, Magdeburg, Germany., Mazzolini P; Paul-Drude-Institut für Festkörperelektronik, Leibniz-Institut im Forschungsverbund Berlin e.V., Hausvogteiplatz 5-7, 10117, Berlin, Germany., Bierwagen O; Paul-Drude-Institut für Festkörperelektronik, Leibniz-Institut im Forschungsverbund Berlin e.V., Hausvogteiplatz 5-7, 10117, Berlin, Germany., Wouters C; Leibniz-Institut für Kristallzüchtung, Max-Born-Str. 2, 12489, Berlin, Germany., Nofal M; Leibniz-Institut für Kristallzüchtung, Max-Born-Str. 2, 12489, Berlin, Germany., Albrecht M; Leibniz-Institut für Kristallzüchtung, Max-Born-Str. 2, 12489, Berlin, Germany., Swallow JEN; Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK., Jones LAH; Stephenson Institute for Renewable Energy and Department of Physics, University of Liverpool, Liverpool, L69 7ZF, UK., Thakur PK; Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK., Lee TL; Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK., Kalha C; Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK., Schlueter C; Deutsches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607, Hamburg, Germany., Veal TD; Stephenson Institute for Renewable Energy and Department of Physics, University of Liverpool, Liverpool, L69 7ZF, UK., Varley JB; Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Wagner MR; Technische Universität Berlin, Institute of Solid State Physics, Hardenbergstrasse 36, 10623, Berlin, Germany., Regoutz A; Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK.

Publikováno v: Advanced materials (Deerfield Beach, Fla.) [Adv Mater] 2022 Sep; Vol. 34 (37), pp. e2204217. Date of Electronic Publication: 2022 Aug 17.

Exploring metastable states in UO 2 using hybrid functionals and dynamical mean field theory.

Autor: Ratcliff LE; Department of Materials, Imperial College London, London SW7 2AZ, United Kingdom., Genovese L; Univ. Grenoble Alpes, CEA, INAC-SP2M, L_Sim, F-38000, Grenoble, France., Park H; Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, United States of America.; Department of Physics, University of Illinois at Chicago, Chicago, IL 60607, United States of America., Littlewood PB; Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, United States of America.; James Franck Institute, University of Chicago, Chicago, IL 60637, United States of America., Lopez-Bezanilla A; Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, United States of America.

Publikováno v: Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2021 Dec 15; Vol. 34 (9). Date of Electronic Publication: 2021 Dec 15.

Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal.

Autor: Okenyi MTO; Department of Materials, Imperial College London, London SW7 2AZ, UK. laura.ratcliff08@imperial.ac.uk a.walsh@imperial.ac.uk., Ratcliff LE; Department of Materials, Imperial College London, London SW7 2AZ, UK. laura.ratcliff08@imperial.ac.uk a.walsh@imperial.ac.uk., Walsh A; Department of Materials, Imperial College London, London SW7 2AZ, UK. laura.ratcliff08@imperial.ac.uk a.walsh@imperial.ac.uk and Department of Materials Science and Engineering, Yonsei University, Seoul 03722, Korea.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2021 Feb 04; Vol. 23 (4), pp. 2885-2890.