Zobrazeno 1 - 10
of 140
pro vyhledávání: '"Joost VandeVondele"'
Autor:
Anton Afanasyev, Mauro Bianco, Lukas Mosimann, Carlos Osuna, Felix Thaler, Hannes Vogt, Oliver Fuhrer, Joost VandeVondele, Thomas C. Schulthess
Publikováno v:
SoftwareX, Vol 15, Iss , Pp 100707- (2021)
Weather forecasts and climate projections are of tremendous importance for economical and societal reasons. Software implementing weather and climate models is complex to develop and hard to maintain, and requires a large range of different competenc
Externí odkaz:
https://doaj.org/article/dbf7b1902e9045738d27aacdb5d10bff
Autor:
Evgenii O. Fetisov, I-Feng William Kuo, Chris Knight, Joost VandeVondele, Troy Van Voorhis, J. Ilja Siepmann
Publikováno v:
ACS Central Science, Vol 2, Iss 6, Pp 409-415 (2016)
Externí odkaz:
https://doaj.org/article/87dd4f70913f48669ee1891d8251a4dc
Publikováno v:
CHIMIA, Vol 66, Iss 4 (2012)
Proton transfer reactions, including acid–base recombination, are commonly considered to occur 'nearly instantaneously'. However, their actual time scales may stretch far into the microsecond range, as acid–base reactions are diffusion controlled
Externí odkaz:
https://doaj.org/article/e504852759b54bd08afa8b537458b2a2
Publikováno v:
CHIMIA, Vol 61, Iss 4 (2007)
Marcus theory of electron transfer is the quintessential example of a successful theory in physical chemistry. In this paper, we describe the theoretical approach we have adopted to compute key parameters in Marcus theory. In our method, based on mol
Externí odkaz:
https://doaj.org/article/86ddded51d4648d5a2eda846fead6e7e
Autor:
Maria Carola Colombo, Martin Zumstein, Joost VandeVondele, Marialore Sulpizi, Katrin Spiegel, Ute Röhrig, Stefano Piana, Patrick Maurer, Alessandra Magistrato, Alessandro Laio, Leonardo Guidoni, Ursula Röthlisberger
Publikováno v:
CHIMIA, Vol 56, Iss 1-2 (2002)
First-principles molecular dynamics (Car-Parrinello) simulations based on density functional theory have emerged as a powerful tool for the study of physical, chemical and biological systems. At present, using parallel computers, systems of a few hun
Externí odkaz:
https://doaj.org/article/5102270b984c4ae387e77a374f58c0b7
Autor:
Grzegorz Kwasniewski, Timo Schneider, André Gaillard, Joost VandeVondele, Maciej Besta, Alexandros Nikolaos Ziogas, Tal Ben-Nun, Torsten Hoefler, Marko Kabić, Jens Eirik Saethre, Anton Kozhevnikov
Publikováno v:
SC
Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC '21)
Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC '21)
Matrix factorizations are among the most important building blocks of scientific computing. However, state-of-The-Art libraries are not communication-optimal, underutilizing current parallel architectures. We present novel algorithms for Cholesky and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d07788117874f4a8d7c8aece9b843afa
http://arxiv.org/abs/2108.09337
http://arxiv.org/abs/2108.09337
Publikováno v:
Angewandte Chemie (International Ed. in English)
Angewandte Chemie. International Edition, 58 (12)
Angewandte Chemie. International Edition, 58 (12)
The structure of the hydrated electron is a matter of debate as it evades direct experimental observation owing to the short life time and low concentrations of the species. Herein, the first molecular dynamics simulation of the bulk hydrated electro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::56dc69a2403bd00cf866ab12fa73a441
https://doi.org/10.1002/anie.201814053
https://doi.org/10.1002/anie.201814053
Publikováno v:
Lecture Notes in Computer Science ISBN: 9783030787127
Communication-avoiding algorithms for Linear Algebra have become increasingly popular, in particular for distributed memory architectures. In practice, these algorithms assume that the data is already distributed in a specific way, thus making data r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ebeacd14ebd1ee99e15102a66754ec44
https://doi.org/10.1007/978-3-030-78713-4_12
https://doi.org/10.1007/978-3-030-78713-4_12
Autor:
Rolf Krause, Maria Giuseppina Chiara Nestola, Patrick Zulian, Alena Kopaničáková, Nur Aiman Fadel, Joost VandeVondele, Andreas Fink
Publikováno v:
Ccf Transactions on High Performance Computing
CCF Transactions on High Performance Computing, 3 (4)
CCF Transactions on High Performance Computing, 3 (4)
Non-linear phase field models are increasingly used for the simulation of fracture propagation problems. The numerical simulation of fracture networks of realistic size requires the efficient parallel solution of large coupled non-linear systems. Alt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26a332afdf39644ccb821c97472b761e
http://arxiv.org/abs/2007.12908
http://arxiv.org/abs/2007.12908
Publikováno v:
Organometallics. 36:4908-4919
Reaction pathways relevant to the CO2 hydrogenation to formate using a homogeneous IrIIIH3(PNP) pincer catalyst have been investigated using static DFT calculations and ab initio molecular dynamics simulations under reaction conditions. The role of a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a51b6e577c0b0f6c0b02376e48e58c6c
https://doi.org/10.1021/acs.organomet.7b00761
https://doi.org/10.1021/acs.organomet.7b00761