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pro vyhledávání: '"Smart, Simon D."'
Operational Numerical Weather Prediction (NWP) workflows are highly data-intensive. Data volumes have increased by many orders of magnitude over the last 40 years, and are expected to continue to do so, especially given the upcoming adoption of Machi
Externí odkaz:
http://arxiv.org/abs/2404.03107
High-performance object stores are an emerging technology which offers an alternative solution in the field of HPC storage, with potential to address long-standing scalability issues in traditional distributed POSIX file systems due to excessive cons
Externí odkaz:
http://arxiv.org/abs/2211.09162
Object storage solutions potentially address long-standing performance issues with POSIX file systems for certain I/O workloads, and new storage technologies offer promising performance characteristics for data-intensive use cases. In this work, we p
Externí odkaz:
http://arxiv.org/abs/2208.06752
Autor:
Guther, Kai, Anderson, Robert J., Blunt, Nick S., Bogdanov, Nikolay A., Cleland, Deidre, Dattani, Nike, Dobrautz, Werner, Ghanem, Khaldoon, Jeszenski, Peter, Liebermann, Niklas, Manni, Giovanni Li, Lozovoi, Alexander Y., Luo, Hongjun, Ma, Dongxia, Merz, Florian, Overy, Catherine, Rampp, Markus, Samanta, Pradipta K., Schwarz, Lauretta R., Shepherd, James J., Smart, Simon D., Vitale, Eugenio, Weser, Oskar, Booth, George H., Alavi, Ali
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The program utiliz
Externí odkaz:
http://arxiv.org/abs/2006.14956
We present a new approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure, instantaneously applied to the stochastically evolving distributions of wal
Externí odkaz:
http://arxiv.org/abs/1508.04680
Autor:
Blunt, N. S., Smart, Simon D., Kersten, J. A. F., Spencer, J. S., Booth, George H., Alavi, Ali
Publikováno v:
J. Chem. Phys. 142 (2015), 184107
We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and present sto
Externí odkaz:
http://arxiv.org/abs/1502.04847
Publikováno v:
Molecular Physics, 112, 1855-1869 (2014)
For many decades, quantum chemical method development has been dominated by algorithms which involve increasingly complex series of tensor contractions over one-electron orbital spaces. Procedures for their derivation and implementation have evolved
Externí odkaz:
http://arxiv.org/abs/1305.6981
Publikováno v:
Journal of Chemical Physics; 9/7/2019, Vol. 151 Issue 9, pN.PAG-N.PAG, 33p, 13 Diagrams, 18 Charts, 8 Graphs
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