Zobrazeno 1 - 10
of 280
pro vyhledávání: '"Vázquez-Mayagoitia"'
Autor:
Sivaraman, Ganesh, Gallington, Leighanne, Krishnamoorthy, Anand Narayanan, Stan, Marius, Csanyi, Gabor, Vazquez-Mayagoitia, Alvaro, Benmore, Chris J.
Publikováno v:
Phys. Rev. Lett. 126, 156002 (2021)
Understanding the structure and properties of refractory oxides are critical for high temperature applications. In this work, a combined experimental and simulation approach uses an automated closed loop via an active-learner, which is initialized by
Externí odkaz:
http://arxiv.org/abs/2009.04045
Autor:
Hoja, Johannes, Sandonas, Leonardo Medrano, Ernst, Brian G., Vazquez-Mayagoitia, Alvaro, DiStasio Jr., Robert A., Tkatchenko, Alexandre
Publikováno v:
Sci. Data 8, 43 (2021)
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for $\approx$ 4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally im
Externí odkaz:
http://arxiv.org/abs/2006.15139
Autor:
Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning Jr., T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früuchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., del Campo, J. Martin, Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., de la Roza, A. Otero, Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Richard, R. M., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y., Harrison, R. J.
Publikováno v:
J. Chem. Phys., 152, 184102 (2020)
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this
Externí odkaz:
http://arxiv.org/abs/2004.12023
Autor:
Yu, Victor Wen-zhe, Campos, Carmen, Dawson, William, García, Alberto, Havu, Ville, Hourahine, Ben, Huhn, William P, Jacquelin, Mathias, Jia, Weile, Keçeli, Murat, Laasner, Raul, Li, Yingzhou, Lin, Lin, Lu, Jianfeng, Moussa, Jonathan, Roman, Jose E, Vázquez-Mayagoitia, Álvaro, Yang, Chao, Blum, Volker
Publikováno v:
Computer Physics Communications 256 (2020) 107459
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousand
Externí odkaz:
http://arxiv.org/abs/1912.13403
Autor:
Sivaraman, Ganesh, Krishnamoorthy, Anand Narayanan, Baur, Matthias, Holm, Christian, Stan, Marius, Csányi, Gabor, Benmore, Chris, Vázquez-Mayagoitia, Álvaro
Publikováno v:
npj Computational Materials 6 (2020) 1-8
We propose a novel active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our active learning scheme consists of an unsupervised machine learning (ML)
Externí odkaz:
http://arxiv.org/abs/1910.10254
Autor:
Tom, Rithwik, Rose, Timothy, Bier, Imanuel, O'Brien, Harriet, Vazquez-Mayagoitia, Alvaro, Marom, Noa
Genarris is an open-source Python package for generating random molecular crystal structures with physical constraints for seeding crystal structure prediction algorithms and training machine learning models. Here we present a new version of the code
Externí odkaz:
http://arxiv.org/abs/1909.10629
Autor:
Andre Al-Haddad, Solène Oberli, Jesús González-Vázquez, Maximilian Bucher, Gilles Doumy, Phay Ho, Jacek Krzywinski, Thomas J. Lane, Alberto Lutman, Agostino Marinelli, Timothy J. Maxwell, Stefan Moeller, Stephen T. Pratt, Dipanwita Ray, Ron Shepard, Stephen H. Southworth, Álvaro Vázquez-Mayagoitia, Peter Walter, Linda Young, Antonio Picón, Christoph Bostedt
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-7 (2022)
X-ray photoelectron spectroscopy probes the chemical environment in a molecule at a specific atomic site. Here the authors extend this concept with a site selective trigger to follow chemical bond changes as they occur on the femtosecond time scale.
Externí odkaz:
https://doaj.org/article/790ca6a546db4a61a506d320dcb718c9
Autor:
Liu, Chi, Huhn, William, Du, Ke-Zhao, Vazquez-Mayagoitia, Alvaro, Dirkes, David, You, Wei, Kanai, Yosuke, Mitzi, David B., Blum, Volker
Publikováno v:
Phys. Rev. Lett. 121, 146401 (2018)
For a class of 2D hybrid organic-inorganic perovskite semiconductors based on $\pi$-conjugated organic cations, we predict quantitatively how varying the organic and inorganic component allows control over the nature, energy and localization of carri
Externí odkaz:
http://arxiv.org/abs/1803.07230
Autor:
Li, Xiayue, Curtis, Farren S., Rose, Timothy, Schober, Christoph, Vazquez-Mayagoitia, Alvaro, Reuter, Karsten, Oberhofer, Harald, Marom, Noa
We present Genarris, a Python package that performs configuration space screening for molecular crystals of rigid molecules by random sampling with physical constraints. For fast energy evaluations Genarris employs a Harris approximation, whereby the
Externí odkaz:
http://arxiv.org/abs/1803.02145
Autor:
Curtis, Farren, Li, Xiayue, Rose, Timothy, Vázquez-Mayagoitia, Álvaro, Bhattacharya, Saswata, Ghiringhelli, Luca M., Marom, Noa
We present the implementation of GAtor, a massively parallel, first principles genetic algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and currently interfaces with the FHI-aims code to perform local optimization
Externí odkaz:
http://arxiv.org/abs/1802.08602