Zobrazeno 1 - 10
of 485
pro vyhledávání: '"Deringer, Volker L."'
Autor:
Zhou, Yuxing, Elliott, Stephen R., Toit, Daniel F. Thomas du, Zhang, Wei, Deringer, Volker L.
Chiral crystals, like chiral molecules, cannot be superimposed onto their mirror images -- a fundamental property that has been linked to interesting physical behavior and exploited in functional devices. Among the simplest inorganic systems with cry
Externí odkaz:
http://arxiv.org/abs/2409.03860
Machine-learning-based interatomic potentials enable accurate materials simulations on extended time- and lengthscales. ML potentials based on the Atomic Cluster Expansion (ACE) framework have recently shown promising performance for this purpose. He
Externí odkaz:
http://arxiv.org/abs/2408.00656
The structure of amorphous silicon (a-Si) has been studied for decades. The two main theories are based on a continuous random network and on a `paracrystalline' model, respectively -- the latter being defined as showing localized structural order re
Externí odkaz:
http://arxiv.org/abs/2407.16681
Autor:
El-Machachi, Zakariya, Frantzov, Damyan, Nijamudheen, A., Zarrouk, Tigany, Caro, Miguel A., Deringer, Volker L.
Graphene oxide (GO) materials are widely studied, and yet their atomic-scale structures remain to be fully understood. Here we show that the chemical and configurational space of GO can be rapidly explored by advanced machine-learning methods, combin
Externí odkaz:
http://arxiv.org/abs/2405.14814
Autor:
Tan, Jieling, Wang, Jiang-Jing, Zhang, Hang-Ming, Zhang, Han-Yi, Li, Heming, Wang, Yu, Zhou, Yuxing, Deringer, Volker L., Zhang, Wei
Main-group layered binary semiconductors, in particular, the III-VI alloys in the binary Ga-Te system are attracting increasing interest for a range of practical applications. The III-VI semiconductor, monoclinic gallium monotelluride (m-GaTe), has b
Externí odkaz:
http://arxiv.org/abs/2401.03731
Autor:
Batatia, Ilyes, Benner, Philipp, Chiang, Yuan, Elena, Alin M., Kovács, Dávid P., Riebesell, Janosh, Advincula, Xavier R., Asta, Mark, Avaylon, Matthew, Baldwin, William J., Berger, Fabian, Bernstein, Noam, Bhowmik, Arghya, Blau, Samuel M., Cărare, Vlad, Darby, James P., De, Sandip, Della Pia, Flaviano, Deringer, Volker L., Elijošius, Rokas, El-Machachi, Zakariya, Falcioni, Fabio, Fako, Edvin, Ferrari, Andrea C., Genreith-Schriever, Annalena, George, Janine, Goodall, Rhys E. A., Grey, Clare P., Grigorev, Petr, Han, Shuang, Handley, Will, Heenen, Hendrik H., Hermansson, Kersti, Holm, Christian, Jaafar, Jad, Hofmann, Stephan, Jakob, Konstantin S., Jung, Hyunwook, Kapil, Venkat, Kaplan, Aaron D., Karimitari, Nima, Kermode, James R., Kroupa, Namu, Kullgren, Jolla, Kuner, Matthew C., Kuryla, Domantas, Liepuoniute, Guoda, Margraf, Johannes T., Magdău, Ioan-Bogdan, Michaelides, Angelos, Moore, J. Harry, Naik, Aakash A., Niblett, Samuel P., Norwood, Sam Walton, O'Neill, Niamh, Ortner, Christoph, Persson, Kristin A., Reuter, Karsten, Rosen, Andrew S., Schaaf, Lars L., Schran, Christoph, Shi, Benjamin X., Sivonxay, Eric, Stenczel, Tamás K., Svahn, Viktor, Sutton, Christopher, Swinburne, Thomas D., Tilly, Jules, van der Oord, Cas, Varga-Umbrich, Eszter, Vegge, Tejs, Vondrák, Martin, Wang, Yangshuai, Witt, William C., Zills, Fabian, Csányi, Gábor
Machine-learned force fields have transformed the atomistic modelling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and hum
Externí odkaz:
http://arxiv.org/abs/2401.00096
Amorphous ice phases are key constituents of water's complex structural landscape. This study investigates the polyamorphic nature of water, focusing on the complexities within low-density amorphous ice (LDA), high-density amorphous ice (HDA), and th
Externí odkaz:
http://arxiv.org/abs/2312.14277
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with different stoich
Externí odkaz:
http://arxiv.org/abs/2309.03587
Autor:
Morrow, Joe D., Ugwumadu, Chinonso, Drabold, David A., Elliott, Stephen R., Goodwin, Andrew L., Deringer, Volker L.
The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such "dangling-
Externí odkaz:
http://arxiv.org/abs/2308.16868
Machine learning (ML) based interatomic potentials have transformed the field of atomistic materials modelling. However, ML potentials depend critically on the quality and quantity of quantum-mechanical reference data with which they are trained, and
Externí odkaz:
http://arxiv.org/abs/2307.15714