Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Vivien Gabriele Petzold"'
Publikováno v:
Topics in Catalysis. 55:402-417
We investigate the possibilities and limitations for the development of new electronic density functionals through large-scale fitting to databases of binding energies obtained experimentally or through high-quality calculations. We show that databas
Autor:
Jesper Kleis, Felix Studt, Thomas Bligaard, Lars C. Grabow, Vivien Gabriele Petzold, Frank Abild-Pedersen, Jens K. Nørskov
Publikováno v:
Angewandte Chemie International Edition. 50:4601-4605
The design of solid metal catalysts using theoretical methods has been a long-standing goal in heterogeneous catalysis. Recent developments in methodology and computer technology as well as the establishment of a descriptor-based approach for the ana
Autor:
Jess Wellendorff, Andreas Møgelhøj, Jens K. Nørskov, Vivien Gabriele Petzold, Karsten Wedel Jacobsen, David D. Landis, Thomas Bligaard, Keld T. Lundgaard
Publikováno v:
Physical Review B. 85
A methodology for semiempirical density functional optimization, using regularization and cross-validation methods from machine learning, is developed. We demonstrate that such methods enable well-behaved exchange-correlation approximations in very f
Autor:
Jan Rossmeisl, Jakob Geelmuyden Howalt, Sheng-Guang Wang, Felix Studt, Frank Abild-Pedersen, Britt Hvolbæk, Thomas Bligaard, Mårten E. Björketun, Egill Skúlason, Vladimir Tripkovic, Anja Toftelund, Hanne Falsig, Glenn Jones, Eva M. Fernández, Jens K. Nørskov, Vivien Gabriele Petzold, Jesper Kleis
Publikováno v:
Physical chemistry chemical physics : PCCP. 13(46)
We analyse the transition state energies for 249 hydrogenation/dehydrogenation reactions of atoms and simple molecules over close-packed and stepped surfaces and nanoparticles of transition metals using Density Functional Theory. Linear energy scalin
Autor:
Tapio T. Rantala, Mikkel Strange, Jens Jørgen Mortensen, Carsten Rostgaard, Georgios A. Tritsaris, Hannu Häkkinen, Mathias P. Ljungberg, Michael Walter, Jakob Schiøtz, V. Haikola, Lauri Lehtovaara, Risto M. Nieminen, Bjørk Hammer, Jens K. Nørskov, Georg K. H. Madsen, Kristian Sommer Thygesen, Mikael Kuisma, Thomas Olsen, Ask Hjorth Larsen, Lara Ferrighi, Karsten Wedel Jacobsen, Jussi Ojanen, Vivien Gabriele Petzold, Heine Anton Hansen, Martti J. Puska, Marcin Dulak, Olga Lopez-Acevedo, Henrik H. Kristoffersen, Marco Vanin, Jingzhe Chen, Jeppe Gavnholt, Nichols A. Romero, Poul Georg Moses, Christian Glinsvad, J. Enkovaara, Jess Stausholm-Møller
Publikováno v:
Enkovaara, J, Rostgaard, C, Mortensen, J J, Chen, J, Dułak, M, Ferrighi, L, Gavnholt, J, Glinsvad, C, Haikola, V, Hansen, H A, Kristoffersen, H H, Kuisma, M, Larsen, A H, Lehtovaara, L, Ljungberg, M, Lopez-Acevedo, O, Moses, P G, Ojanen, J, Olsen, T, Petzold, V G, Romero, N A, Stausholm-Møller, J, Strange, M, Tritsaris, G, Vanin, M, Walter, M, Hammer, B, Häkkinen, H, Madsen, G K H, Nieminen, R M, Nørskov, J K, Puska, M, Rantala, T T, Schiøtz, J, Thygesen, K S & Jacobsen, K W 2010, ' Electronic structure calculations with GPAW : a real-space implementation of the projector augmented-wave method ', Journal of Physics: Condensed Matter, vol. 22, no. 25, pp. 253202 . https://doi.org/10.1088/0953-8984/22/25/253202
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly,