714 citations
- Oak Ridge National LaboratoryUS284 papers
- University of Tennessee at KnoxvilleUS71 papers
- Frantsevich Institute for Problems in Materials ScienceUA39 papers
- Institute of PhysicsPL38 papers
- National Academy of Sciences of UkraineUA35 papers
- Argonne National LaboratoryUS20 papers
- University of FloridaUS16 papers
- Vanderbilt UniversityUS15 papers
- V.E. Lashkaryov Institute of Semiconductor PhysicsUA14 papers
- Chinese Academy of SciencesCN10 papers
- Lawrence Berkeley National LaboratoryUS10 papers
- National Institute of Standards and TechnologyUS9 papers
37 papers · 1 filter
GPGPU Acceleration of All-Electron Electronic Structure Theory Using Localized Numeric Atom-Centered Basis Functions
William Huhn, Björn Lange, Victor Wen-zhe Yu +2
We present an implementation of all-electron density-functional theory for massively parallel GPGPU-based platforms, using localized atom-centered basis functions and real-space in…
Effects of momentum-dependent quasiparticle renormalization on the gap structure of iron-based superconductors
Shinibali Bhattacharyya, P. J. Hirschfeld, Thomas A. Maier +1
We discuss the influence of momentum-dependent correlations on the superconducting gap structure in iron-based superconductors. Within the weak coupling approach including self-ene…
Quantum Prediction of Ultra-Low Thermal Conductivity in Lithium Intercalation Materials
Tianli Feng, Andrew O'Hara, Sokrates T. Pantelides
Lithium-intercalated layered transition-metal oxides, LixTMO2, brought about a paradigm change in rechargeable batteries in recent decades and show promise for use in memristors, a…
Rotational polarization nanotopologies in BaTiO3/SrTiO3 superlattices
Saul Estandia, Florencio Sanchez, Matthew F. Chisholm +1
Ferroelectrics are characterized by domain structures as are other ferroics. At the nanoscale though, ferroelectrics may exhibit non-trivial or exotic polarization configurations u…
Phase Diagrams of Single Layer Two-Dimensional Transition Metal Dichalcogenides: Landau Theory
Anna N. Morozovska, Eugene A. Eliseev, Kevin D. Stubbs +3
Single layer (SL) two-dimensional transition metal dichalcogenides (TMDs), such as MoS2, ReS2, WSe2, and MoTe2 have now become the focus of intensive fundamental and applied resear…
Block-spiral magnetism: An exotic type of frustrated order
J. Herbrych, J. Heverhagen, G. Alvarez +3
Competing interactions in Quantum Materials induce novel states of matter such as frustrated magnets, an extensive field of research both from the theoretical and experimental pers…