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Material Type: Artigo
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TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte CarloNakano, Kousuke ; Attaccalite, Claudio ; Barborini, Matteo ; Capriotti, Luca ; Casula, Michele ; Coccia, Emanuele ; Dagrada, Mario ; Genovese, Claudio ; Luo, Ye ; Mazzola, Guglielmo ; Zen, Andrea ; Sorella, SandroThe Journal of chemical physics, 2020-05, Vol.152 (20), p.204121-204121 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
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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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3 |
Material Type: Artigo
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Blind test of density-functional-based methods on intermolecular interaction energiesTaylor, DeCarlos E. ; Ángyán, János G. ; Galli, Giulia ; Zhang, Cui ; Gygi, Francois ; Hirao, Kimihiko ; Song, Jong Won ; Rahul, Kar ; Anatole von Lilienfeld, O. ; Podeszwa, Rafał ; Bulik, Ireneusz W. ; Henderson, Thomas M. ; Scuseria, Gustavo E. ; Toulouse, Julien ; Peverati, Roberto ; Truhlar, Donald G. ; Szalewicz, KrzysztofThe Journal of chemical physics, 2016-09, Vol.145 (12), p.124105 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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4 |
Material Type: Artigo
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Optimization of quantum Monte Carlo wave functions by energy minimizationToulouse, Julien ; Umrigar, C JThe Journal of chemical physics, 2007-02, Vol.126 (8), p.084102-084102 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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5 |
Material Type: Artigo
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Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansionsNguyen, Thuong T. ; Székely, Eszter ; Imbalzano, Giulio ; Behler, Jörg ; Csányi, Gábor ; Ceriotti, Michele ; Götz, Andreas W. ; Paesani, FrancescoThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241725-241725 [Periódico revisado por pares]United StatesTexto completo disponível |
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6 |
Material Type: Artigo
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Assessing conformer energies using electronic structure and machine learning methodsFolmsbee, Dakota ; Hutchison, GeoffreyInternational journal of quantum chemistry, 2021-01, Vol.121 (1), p.n/a [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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7 |
Material Type: Artigo
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Numerical methods for the inverse problem of density functional theoryJensen, Daniel S. ; Wasserman, AdamInternational journal of quantum chemistry, 2018-01, Vol.118 (1), p.n/a [Periódico revisado por pares]Hoboken: Wiley Subscription Services, IncTexto completo disponível |
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8 |
Material Type: Artigo
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Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processesCurchod, Basile F. E. ; Rauer, Clemens ; Marquetand, Philipp ; González, Leticia ; Martínez, Todd J.The Journal of chemical physics, 2016-03, Vol.144 (10), p.101102-101102 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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9 |
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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10 |
Material Type: Artigo
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Combined 4-component and relativistic pseudopotential study of ThO for the electron electric dipole moment searchSkripnikov, L. V.The Journal of chemical physics, 2016-12, Vol.145 (21), p.214301-214301 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |