Phonons from Density-Functional Perturbation Theory using the All-Electron Full-Potential Linearized Augmented Plane-Wave Method FLEUR

Authors: Gerhorst, Christian-Roman, Neukirchen, Alexander, Klüppelberg, Daniel A., Bihlmayer, Gustav, Betzinger, Markus, Michalicek, Gregor, Wortmann, Daniel, Blügel, Stefan

Source: Electronic Structure 6, 017001 (2024)

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2309.14799

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Authors: Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, Garcia, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K. H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M. A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian-Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E. P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, Pizzi, Giovanni

Source: Nat. Rev. Phys. 6, 45 (2024)

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2305.17274

Common workflows for computing material properties using different quantum engines

Authors: Huber, Sebastiaan P., Bosoni, Emanuele, Bercx, Marnik, Bröder, Jens, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Garcia, Alberto, Genovese, Luigi, Gresch, Dominik, Johnston, Conrad, Petretto, Guido, Poncé, Samuel, Rignanese, Gian-Marco, Sewell, Christopher J., Smit, Berend, Tseplyaev, Vasily, Uhrin, Martin, Wortmann, Daniel, Yakutovich, Aliaksandr V., Zadoks, Austin, Zarabadi-Poor, Pezhman, Zhu, Bonan, Marzari, Nicola, Pizzi, Giovanni

Source: npj Comput Mater 7, 136 (2021)

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2105.05063

Solution to the modified Helmholtz equation for arbitrary periodic charge densities

Authors: Hinzen, Miriam, Di Napoli, Edoardo, Wortmann, Daniel, Blügel, Stefan

Subject Terms: Physics - Computational Physics, Condensed Matter - Materials Science, Mathematical Physics

Access URL: http://arxiv.org/abs/2003.03370

Mixed topological semimetals driven by orbital complexity in two-dimensional ferromagnets

Authors: Niu, Chengwang, Hanke, Jan-Philipp, Buhl, Patrick M., Zhang, Hongbin, Plucinski, Lukasz, Wortmann, Daniel, Blügel, Stefan, Bihlmayer, Gustav, Mokrousov, Yuriy

Source: Nature Communications 10, 3179 (2019)

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1805.02549

Topological Nodal-line Semimetals in Two Dimensions with time-reversal symmetry breaking

Authors: Niu, Chengwang, Buh, Patrick M., Zhang, Hongbin, Bihlmayer, Gustav, Wortmann, Daniel, Blügel, Stefan, Mokrousov, Yuriy

Subject Terms: Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics

Access URL: http://arxiv.org/abs/1703.05540

Two-dimensional topological nodal line semimetal in layered $X_2Y$ ($X$ = Ca, Sr, and Ba; $Y$ = As, Sb, and Bi)

Authors: Niu, Chengwang, Buhl, Patrick M., Bihlmayer, Gustav, Wortmann, Daniel, Dai, Ying, Blügel, Stefan, Mokrousov, Yuriy

Source: Phys. Rev. B 95, 235138 (2017)

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1702.04634

Robust Dual Topological Character with Spin-Valley Polarization in a Monolayer of the Dirac Semimetal Na$_3$Bi

Authors: Niu, Chengwang, Buhl, Patrick M., Bihlmayer, Gustav, Wortmann, Daniel, Dai, Ying, Blügel, Stefan, Mokrousov, Yuriy

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1701.07301

Functionalized Bismuth Films: Giant Gap Quantum Spin Hall and Valley-Polarized Quantum Anomalous Hall States

Authors: Niu, Chengwang, Bihlmayer, Gustav, Zhang, Hongbin, Wortmann, Daniel, Blugel, Stefan, Mokrousov, Yuriy

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1412.1653

Quantum well states and amplified spin-dependent Friedel oscillations in thin films

Authors: Bouhassoune, Mohammed, Zimmermann, Bernd, Mavropoulos, Phivos, Wortmann, Daniel, Dederichs, Peter H., Blügel, Stefan, Lounis, Samir

Source: Nature Communications 5, 5558 (2014)

Subject Terms: Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics

Access URL: http://arxiv.org/abs/1411.7861

An Optimized and Scalable Eigensolver for Sequences of Eigenvalue Problems

Authors: Berljafa, Mario, Wortmann, Daniel, Di Napoli, Edoardo

Subject Terms: Computer Science - Mathematical Software, Computer Science - Distributed, Parallel, and Cluster Computing, Physics - Computational Physics

Access URL: http://arxiv.org/abs/1404.4161

Spin-caloric transport properties of cobalt nanostructures: spin disorder effects from first principles

Authors: Kováčik, Roman, Mavropoulos, Phivos, Wortmann, Daniel, Blügel, Stefan

Source: Phys. Rev. B 89, 134417 (2014)

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1401.6939

The \mu-ordinary locus for Shimura varieties of Hodge type

Authors: Wortmann, Daniel

Subject Terms: Mathematics - Algebraic Geometry, Mathematics - Number Theory, Mathematics - Representation Theory

Access URL: http://arxiv.org/abs/1310.6444

Hybrid Parallelization and Performance Optimization of the FLEUR Code: New Possibilities for All-Electron Density Functional Theory
Parallel and distributed computing

Authors: Alekseeva, Uliana, Michalicek, Gregor, Wortmann, Daniel, Blügel, Stefan

Source: Lecture notes in computer science. 11014:735-748

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCCN604104438&indx=1&recIds=ETOCCN604104438

Electronic properties of graphene nanoribbons under gate electric fields

Authors: Burnus, Tobias, Bihlmayer, Gustav, Wortmann, Daniel, Mokrousov, Yuriy, Blügel, Stefan, Indlekofer, Klaus Michael

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1209.5280

Mixed topological semimetals driven by orbital complexity in two-dimensional ferromagnets

Authors: Niu, Chengwang, Hanke, Jan-Philipp, Buhl, Patrick, Zhang, Hongbin, Plucinski, Lukasz, Wortmann, Daniel, Blügel, Stefan, Bihlmayer, Gustav, Mokrousov, Yuriy

Source: Nature communications. 10(1):1-10

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100185512155.0x000001&indx=1&recIds=ETOCvdc_100185512155.0x000001

On some geometric and group-theoretic properties of Newton stratifications and Ekedahl-Oort stratifications

Authors: Wortmann, Daniel

Availability: http://data.europeana.eu/aggregation/europeana/2048441/item_5TUH3PUCZ7ISFTZGVODKTN6NLHTQ6BVU

Electron Tunneling
Institut fur Festkorperforschung (Spring school)

Authors: Wortmann, Daniel, Mavropoulos, Phivos

Source: Lecture manuscripts of the ... Spring School of the Institute of Solid State Research. 47:A9-A9

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCCN602079142&indx=1&recIds=ETOCCN602079142

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