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Material Type: Artigo
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Tensor product methods and entanglement optimization for ab initio quantum chemistrySzalay, Szilárd ; Pfeffer, Max ; Murg, Valentin ; Barcza, Gergely ; Verstraete, Frank ; Schneider, Reinhold ; Legeza, ÖrsInternational journal of quantum chemistry, 2015-10, Vol.115 (19), p.1342-1391 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Global optimization of clusters using electronic structure methodsHeiles, Sven ; Johnston, Roy L.International journal of quantum chemistry, 2013-09, Vol.113 (18), p.2091-2109 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Orbital entanglement in quantum chemistryBoguslawski, Katharina ; Tecmer, PawełInternational journal of quantum chemistry, 2015-10, Vol.115 (19), p.1289-1295 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Geometric phases in quantum informationSjoqvist, ErikInternational journal of quantum chemistry, 2015-10, Vol.115 (19), p.1311-1326 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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CRYSTAL14: A program for the ab initio investigation of crystalline solidsDovesi, Roberto ; Orlando, Roberto ; Erba, Alessandro ; Zicovich-Wilson, Claudio M. ; Civalleri, Bartolomeo ; Casassa, Silvia ; Maschio, Lorenzo ; Ferrabone, Matteo ; De La Pierre, Marco ; D'Arco, Philippe ; Noël, Yves ; Causà, Mauro ; Rérat, Michel ; Kirtman, BernardInternational journal of quantum chemistry, 2014-10, Vol.114 (19), p.1287-1317 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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6 |
Material Type: Artigo
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Gaussian approximation potentials: A brief tutorial introductionBartok, Albert P ; Csanyi, GáborInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1051-1057 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Constructing high-dimensional neural network potentials: A tutorial reviewBehler, JörgInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1032-1050 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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8 |
Material Type: Artigo
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Crystal structure representations for machine learning models of formation energiesFaber, Felix ; Lindmaa, Alexander ; von Lilienfeld, O. Anatole ; Armiento, RickardInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1094-1101 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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Material Type: Artigo
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Observation of a new type of low-frequency waves at comet 67P/Churyumov-GerasimenkoRichter, I. ; Koenders, C. ; Auster, H.-U. ; Frühauff, D. ; Götz, C. ; Heinisch, P. ; Perschke, C. ; Motschmann, U. ; Stoll, B. ; Altwegg, K. ; Burch, J. ; Carr, C. ; Cupido, E. ; Eriksson, A. ; Henri, P. ; Goldstein, R. ; Lebreton, J.-P. ; Mokashi, P. ; Nemeth, Z. ; Nilsson, H. ; Rubin, M. ; Szegö, K. ; Tsurutani, B. T. ; Vallat, C. ; Volwerk, M. ; Glassmeier, K.-H.Annales geophysicae (1988), 2015-08, Vol.33 (8), p.1031-1036 [Periódico revisado por pares]Katlenburg-Lindau: Copernicus GmbHTexto completo disponível |
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Material Type: Artigo
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Adaptive machine learning framework to accelerate ab initio molecular dynamicsBotu, Venkatesh ; Ramprasad, RampiInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1074-1083 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |