Zobrazeno 1 - 10
of 186
pro vyhledávání: '"Stefan Goedecker"'
Autor:
Marco Krummenacher, Moritz Gubler, Jonas A. Finkler, Hannes Huber, Martin Sommer-Jörgensen, Stefan Goedecker
Publikováno v:
SoftwareX, Vol 26, Iss , Pp 101645- (2024)
Externí odkaz:
https://doaj.org/article/f779249c84d0420590cd740eb49c6c0f
Autor:
Marco Krummenacher, Moritz Gubler, Jonas A. Finkler, Hannes Huber, Martin Sommer-Jörgensen, Stefan Goedecker
Publikováno v:
SoftwareX, Vol 25, Iss , Pp 101632- (2024)
In materials science, the quest to find stable low energy structures is of great significance. Over the past two decades, the Minima Hopping algorithm has emerged as a successful tool in this pursuit. We present a robust, user friendly and efficient
Externí odkaz:
https://doaj.org/article/92f0718cf922488fb6dc3fa115c57bb1
Publikováno v:
Physical Review Research, Vol 5, Iss 1, p 013189 (2023)
Ground-state structures found in nature are, in many cases, of high symmetry. But structure prediction methods typically render only a small fraction of high-symmetry structures. Especially for large crystalline unit cells, there are many low-energy
Externí odkaz:
https://doaj.org/article/131f295d4da54caf8c37aa3dbc70d13c
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-11 (2021)
Machine learning potentials do not account for long-range charge transfer. Here the authors introduce a fourth-generation high-dimensional neural network potential including non-local information of charge populations that is able to provide forces,
Externí odkaz:
https://doaj.org/article/f40349819e214240bffe571e08cfbe15
Publikováno v:
New Journal of Physics, Vol 25, Iss 12, p 123008 (2023)
This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable structures the convex hull of the formation enthalpies is constructed. To o
Externí odkaz:
https://doaj.org/article/eda460c227d34d9a8bba1990342c619a
Autor:
Ignacio Piquero-Zulaica, Jorge Lobo-Checa, Ali Sadeghi, Zakaria M. Abd El-Fattah, Chikahiko Mitsui, Toshihiro Okamoto, Rémy Pawlak, Tobias Meier, Andrés Arnau, J. Enrique Ortega, Jun Takeya, Stefan Goedecker, Ernst Meyer, Shigeki Kawai
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-6 (2017)
Arrays of quantum dots can exhibit a variety of quantum properties, being sensitive to their spacing. Here, the authors fine tune interdot coupling using hexagonal molecular networks in which the dots are separated by single or double haloaromatic co
Externí odkaz:
https://doaj.org/article/92268c1b815f49fc8c24832c8aec5b94
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
Abstract The experimental discovery of borospherene, the only non-carbon fullerene observed in nature, has generated a lot of interest in the scientific community and led to the theoretical prediction of various endohedrally and exohedrally decorated
Externí odkaz:
https://doaj.org/article/867c0aa3c86240bea6f718d780c4fb49
Autor:
José A. Flores-Livas, Antonio Sanna, Miglė Graužinytė, Arkadiy Davydov, Stefan Goedecker, Miguel A. L. Marques
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
Abstract We investigate the possibility of achieving high-temperature superconductivity in hydrides under pressure by inducing metallization of otherwise insulating phases through doping, a path previously used to render standard semiconductors super
Externí odkaz:
https://doaj.org/article/e97e4367e7be413e89f0bd18f28f288a
Publikováno v:
Condensed Matter, Vol 6, Iss 1, p 9 (2021)
Using fingerprints used mainly in machine learning schemes of the potential energy surface, we detect in a fully algorithmic way long range effects on local physical properties in a simple covalent system of carbon atoms. The fact that these long ran
Externí odkaz:
https://doaj.org/article/06c8fbf1e747404e91a1ffa20eb19a88
Autor:
Rafael Sarmiento-Pérez, Tiago F T Cerqueira, Irais Valencia-Jaime, Maximilian Amsler, Stefan Goedecker, Silvana Botti, Miguel A L Marques, Aldo H Romero
Publikováno v:
New Journal of Physics, Vol 15, Iss 11, p 115007 (2013)
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, nam
Externí odkaz:
https://doaj.org/article/6c51d042c21f40e994b1c86d4696a8ac