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Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx.

D. Williams-Young, A. Bagusetty, W. de Jong, D. Doerfler, H. Dam, Á. Vázquez-Mayagoitia, T. Windus, and C. Yang. Parallel Comput., (2021)

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José Vázquez

Graciela Vázquez

José Vázquez

Margarita Vázquez Navarro

Life cycle of contrails from a time series of geostationary satellite imagesM. Vázquez Navarro. Uni München, (2009)

Álvaro Fialho

Other publications of authors with the same name

ELSI - An open infrastructure for electronic structure solvers.V. zhe Yu, C. Campos, W. Dawson, A. García, V. Havu, B. Hourahine, W. Huhn, M. Jacquelin, W. Jia, M. Keçeli and 9 other author(s). Comput. Phys. Commun., (2020)Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx.D. Williams-Young, A. Bagusetty, W. de Jong, D. Doerfler, H. Dam, Á. Vázquez-Mayagoitia, T. Windus, and C. Yang. Parallel Comput., (2021)Uncertainty-Informed Deep Transfer Learning of Perfluoroalkyl and Polyfluoroalkyl Substance Toxicity.J. Feinstein, G. Sivaraman, K. Picel, B. Peters, Á. Vázquez-Mayagoitia, A. Ramanathan, M. Macdonell, I. Foster, and E. Yan. J. Chem. Inf. Model., 61 (12): 5793-5803 (2021)ELSI: A unified software interface for Kohn-Sham electronic structure solvers.V. zhe Yu, F. Corsetti, A. García, W. Huhn, M. Jacquelin, W. Jia, B. Lange, L. Lin, J. Lu, W. Mi and 5 other author(s). Comput. Phys. Commun., (2018)SIESTA-SIPs: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics package.M. Keçeli, F. Corsetti, C. Campos, J. Román, H. Zhang, Á. Vázquez-Mayagoitia, P. Zapol, and A. Wagner. J. Comput. Chem., 39 (22): 1806-1814 (2018)Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide.G. Sivaraman, A. Krishnamoorthy, M. Baur, C. Holm, M. Stan, G. Csányi, C. Benmore, and Á. Vázquez-Mayagoitia. CoRR, (2019)Genarris 2.0: A random structure generator for molecular crystals.R. Tom, T. Rose, I. Bier, H. O'Brien, Á. Vázquez-Mayagoitia, and N. Marom. Comput. Phys. Commun., (2020)MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation.R. Harrison, G. Beylkin, F. Bischoff, J. Calvin, G. Fann, J. Fosso-Tande, D. Galindo, J. Hammond, R. Hartman-Baker, J. Hill and 17 other author(s). SIAM J. Sci. Comput., (2016)An Experimentally Driven Automated Machine Learned lnter-Atomic Potential for a Refractory Oxide.G. Sivaraman, L. Gallington, A. Krishnamoorthy, M. Stan, G. Csányi, Á. Vázquez-Mayagoitia, and C. Benmore. CoRR, (2020)MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation.R. Harrison, G. Beylkin, F. Bischoff, J. Calvin, G. Fann, J. Fosso-Tande, D. Galindo, J. Hammond, R. Hartman-Baker, J. Hill and 15 other author(s). CoRR, (2015)

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Disambiguation of "Vázquez-Mayagoitia, Álvaro"

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Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx.

Please choose a person to relate this publication to

José Vázquez

Graciela Vázquez

José Vázquez

Margarita Vázquez Navarro

Álvaro Fialho

Other publications of authors with the same name

Disambiguation

BibSonomy

Disambiguation of "Vázquez-Mayagoitia, Álvaro"

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx.

Please choose a person to relate this publication to

José Vázquez

Graciela Vázquez

José Vázquez

Margarita Vázquez Navarro

Álvaro Fialho

Other publications of authors with the same name

Disambiguation

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Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx.