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Your search keyword '"Goedecker, Stefan"' showing total 10 results
Start Over Author "Goedecker, Stefan" Publisher iop publishing
10 results on '"Goedecker, Stefan"'

3. Accurate, Large-Scale and Affordable Hybrid-PBE0 Calculations with GPU-Accelerated Supercomputers

Author

Ratcliff, Laura E., Degomme, A., Flores-Livas, José A., Goedecker, Stefan, and Genovese, Luigi

Subjects
Condensed Matter - Materials Science, 1007 Nanotechnology, Fluids & Plasmas, 0204 Condensed Matter Physics, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, 0912 Materials Engineering, cond-mat.mtrl-sci
Abstract

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a highly efficient multiple GPU implementation of the exact exchange operator which allows hybrid functional density-functional theory calculations with systematic basis sets without additional approximations for up to a thousand atoms. This method is implemented in a portable real-space-based algorithm, released as an open-source package. With such a framework hybrid DFT calculations of high quality become accessible on state-of-the-art supercomputers within a time-to-solution of the same order of magnitude as traditional semilocal-GGA functionals.

Published
2018

9. Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural search.

Author

Sarmiento-Pérez, Rafael, Cerqueira, Tiago F T, Valencia-Jaime, Irais, Amsler, Maximilian, Goedecker, Stefan, Botti, Silvana, Marques, Miguel A L, and Romero, Aldo H

Subjects
AB initio quantum chemistry methods, INTERMETALLIC compounds, ALKALI metals, PHASE diagrams, STOICHIOMETRY
Abstract

Intermetallic compounds made of alkali metals and gold have intriguing electronic and structural properties that have not been extensively explored. We perform a systematic study of the phase diagram of one binary system belonging to this family, namely NaxAu1−x, using the ab initio minima hopping structural prediction method. We discover that the most stable composition is NaAu2, in agreement with available experimental data. We also confirm the crystal structures of NaAu2 and Na2Au, that were fully characterized in experiments, and identify a candidate ground-state structure for the experimental stoichiometry NaAu. Moreover, we obtain three other stoichiometries, namely Na3Au2, Na3Au and Na5Au, that could be thermodynamically stable. We do not find any evidence for the existence of the experimentally proposed composition NaAu5. Finally, we perform phonon calculations to check the dynamical stability of all reported phases and we simulate x-ray diffraction spectra for comparison with future experimental data. [ABSTRACT FROM AUTHOR]

Published
2013
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