NWChem: Past, Present, and Future

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

Application of Enhanced-2D-CWT in Topographic Images for Mapping Landslide Risk Areas

Autor: Valenzuela, V. V. Vermehren, Lins, R. D., de Oliveira, H. M.

There has been lately a number of catastrophic events of landslides and mudslides in the mountainous region of Rio de Janeiro, Brazil. Those were caused by intense rain in localities where there was unplanned occupation of slopes of hills and mountai

Externí odkaz: http://arxiv.org/abs/1504.05137

Taylor Series as Wide-sense Biorthogonal Wavelet Decomposition

Autor: de Oliveira, H. M., Lins, R. D.

Pointwise-supported generalized wavelets are introduced, based on Dirac, doublet and further derivatives of delta. A generalized biorthogonal analysis leads to standard Taylor series and new Dual-Taylor series that may be interpreted as Laurent Schwa

Externí odkaz: http://arxiv.org/abs/1502.01570

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