Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Ward Poelmans"'
Autor:
Martijn L. Vandegehuchte, Eliane Van der Cruyssen, Daan Dekeukeleire, Femke Batsleer, Dirk Maes, Ward Poelmans, Dries Bonte, Steven Goossens
Publikováno v:
Methods in Ecology and Evolution. 11:350-361
Tracking devices have become small enough to be widely applied to arthropods to study their movement. However, possible side effects of these devices on arthropod performance and behaviour are rarely considered. We performed a systematic review of 17
Autor:
Gustavo E. Massaccesi, Patrick Bultinck, Ofelia Beatriz Oña, Dimitri Van Neck, Luis Lain, Diego Ricardo Alcoba, Ward Poelmans, Stijn De Baerdemacker, Eduardo Misael Honore, Alicia Torre
Publikováno v:
SEDICI (UNLP)
Universidad Nacional de La Plata
instacron:UNLP
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
JOURNAL OF CHEMICAL PHYSICS
Universidad Nacional de La Plata
instacron:UNLP
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
JOURNAL OF CHEMICAL PHYSICS
This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configuration-interaction methodology. The P, Q, and G two-index N-representa
Autor:
Brecht Verstichel, Mario Van Raemdonck, Luis Lain, Alicia Torre, Dimitri Van Neck, Patrick Bultinck, Diego Ricardo Alcoba, Gustavo E. Massaccesi, Stijn De Baerdemacker, Ward Poelmans
Publikováno v:
Journal of Chemical Theory and Computation. 11:4064-4076
We perform a direct variational determination of the second-order (two-particle) density matrix corresponding to a many-electron system, under a restricted set of the two-index N-representability P-, Q-, and G-conditions. In addition, we impose a set
Publikováno v:
Computer Physics Communications. 191:235-237
CHEMPS2, our spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry (Wouters et al., 2014), has several new features. A speed-up of the augmented Hessian Newton-Raphson DMRG self-consistent fiel
Autor:
Patrik Thunström, Ulrike Nitzsche, Georg Kresse, Stefan Goedecker, Stewart J. Clark, Claudia Draxl, José A. Flores-Livas, Martin Schlipf, Xavier Gonze, P. J. Hasnip, Klaus Koepernik, Marc Torrent, Matthias Scheffler, F. Jollet, Alexandre Tkatchenko, Martijn Marsman, Jonathan R. Yates, Volker Blum, Paolo Giannozzi, Gustav Bihlmayer, D. R. Hamann, Oscar Grånäs, Torbjörn Björkman, Nicola Marzari, Matteo Giantomassi, Keith Refson, Yaroslav Kvashnin, Natalie Holzwarth, Michiel van Setten, Guo-Xu Zhang, Taisuke Ozaki, Stefano de Gironcoli, Ivano E. Castelli, Stefaan Cottenier, Chris J. Pickard, J. K. Dewhurst, David Vanderbilt, Manuel Richter, Thierry Deutsch, Veronique Van Speybroeck, Gian-Marco Rignanese, Ward Poelmans, Kurt Lejaeghere, Sangeeta Sharma, Damien Caliste, Lorenzo Paulatto, Igor Di Marco, Francesca Tavazza, Emine Kucukbenli, Peter Blaha, Francois Gygi, Stefan Blügel, Andrea Dal Corso, Dominik B. Jochym, Lars Nordström, Karlheinz Schwarz, Luigi Genovese, Santanu Saha, Diana Iusan, Matt Probert, John M. Wills, Andris Gulans, Daniel M. Jones, E. K. U. Gross, Inka L. M. Locht, Sven Lubeck, Marcin Dulak, Kevin F. Garrity, Olle Eriksson
Publikováno v:
Science
Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩
Science, American Association for the Advancement of Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩
Science (N. Y., N.Y.) 351 (2016). doi:10.1126/science.aad3000
info:cnr-pdr/source/autori:Lejaeghere, Kurt; Bihlmayer, Gustav; Bjoerkman, Torbjoern; Blaha, Peter; Bluegel, Stefan; Blum, Volker; Caliste, Damien; Castelli, Ivano E.; Clark, Stewart J.; Dal Corso, Andrea; de Gironcoli, Stefano; Deutsch, Thierry; Dewhurst, John Kay; Di Marco, Igor; Draxl, Claudia; Dulak, Marcin; Eriksson, Olle; Flores-Livas, Jose A.; Garrity, Kevin F.; Genovese, Luigi; Giannozzi, Paolo; Giantomassi, Matteo; Goedecker, Stefan; Gonze, Xavier; Granaes, Oscar; Gross, E. K. U.; Gulans, Andris; Gygi, Francois; Hamann, D. R.; Hasnip, Phil J.; Holzwarth, N. A. W.; Iusan, Diana; Jochym, Dominik B.; Jollet, Francois; Jones, Daniel; Kresse, Georg; Koepernik, Klaus; Kuecuekbenli, Emine; Kvashnin, Yaroslav O.; Locht, Inka L. M.; Lubeck, Sven; Marsman, Martijn; Marzari, Nicola; Nitzsche, Ulrike; Nordstrom, Lars; Ozaki, Taisuke; Paulatto, Lorenzo; Pickard, Chris J.; Poelmans, Ward; Probert, Matt I. J.; Refson, Keith; Richter, Manuel; Rignanese, Gian-Marco; Saha, Santanu; Scheffler, Matthias; Schlipf, Martin; Schwarz, Karlheinz; Sharma, Sangeeta; Tavazza, Francesca; Thunstroem, Patrik; Tkatchenko, Alexandre; Torrent, Marc; Vanderbilt, David; van Setten, Michiel J.; Van Speybroeck, Veronique; Wills, John M.; Yates, Jonathan R.; Zhang, Guo-Xu; Cottenier, Stefaan/titolo:Reproducibility in density functional theory calculations of solids/doi:10.1126%2Fscience.aad3000/rivista:Science (N. Y., N.Y.)/anno:2016/pagina_da:/pagina_a:/intervallo_pagine:/volume:351
Science, 351, 1415-U81
SCIENCE
Lejaeghere, K, Bihlmayer, G, Björkman, T, Blaha, P, Blügel, S, Blum, V, Caliste, D, Castelli, I E, Clark, S J, Dal Corso, A, de Gironcoli, S, Deutsch, T, Dewhurst, J K, Di Marco, I, Draxl, C, Dulak, M, Eriksson, O, Flores-Livas, J A, Garrity, K F, Genovese, L, Giannozzi, P, Giantomassi, M, Goedecker, S, Gonze, X, Grånäs, O, Gross, E K U, Gulans, A, Gygi, F, Hamann, D R, Hasnip, P J, Holzwarth, N A W, Iuşan, D, Jochym, D B, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Küçükbenli, E, Kvashnin, Y O, Locht, I L M, Lubeck, S, Marsman, M, Marzari, N, Nitzsche, U, Nordström, L, Ozaki, T, Paulatto, L, Pickard, C J, Poelmans, W, Probert, M I J, Refson, K, Richter, M, Rignanese, G-M, Saha, S, Scheffler, M, Schlipf, M, Schwarz, K, Sharma, S, Tavazza, F, Thunström, P, Tkatchenko, A, Torrent, M, Vanderbilt, D, van Setten, M J, Van Speybroeck, V, Wills, J M, Yates, J R, Zhang, G-X & Cottenier, S 2016, ' Reproducibility in density functional theory calculations of solids ', Science (New York, N.Y.), vol. 351, no. 6280, pp. aad3000 . https://doi.org/10.1126/science.aad3000
Science, 351, 6280, pp. 1415-U81
Science, 2016, Vol.351(6280), pp.aad3000 [Peer Reviewed Journal]
sCIENCE
Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩
Science, American Association for the Advancement of Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩
Science (N. Y., N.Y.) 351 (2016). doi:10.1126/science.aad3000
info:cnr-pdr/source/autori:Lejaeghere, Kurt; Bihlmayer, Gustav; Bjoerkman, Torbjoern; Blaha, Peter; Bluegel, Stefan; Blum, Volker; Caliste, Damien; Castelli, Ivano E.; Clark, Stewart J.; Dal Corso, Andrea; de Gironcoli, Stefano; Deutsch, Thierry; Dewhurst, John Kay; Di Marco, Igor; Draxl, Claudia; Dulak, Marcin; Eriksson, Olle; Flores-Livas, Jose A.; Garrity, Kevin F.; Genovese, Luigi; Giannozzi, Paolo; Giantomassi, Matteo; Goedecker, Stefan; Gonze, Xavier; Granaes, Oscar; Gross, E. K. U.; Gulans, Andris; Gygi, Francois; Hamann, D. R.; Hasnip, Phil J.; Holzwarth, N. A. W.; Iusan, Diana; Jochym, Dominik B.; Jollet, Francois; Jones, Daniel; Kresse, Georg; Koepernik, Klaus; Kuecuekbenli, Emine; Kvashnin, Yaroslav O.; Locht, Inka L. M.; Lubeck, Sven; Marsman, Martijn; Marzari, Nicola; Nitzsche, Ulrike; Nordstrom, Lars; Ozaki, Taisuke; Paulatto, Lorenzo; Pickard, Chris J.; Poelmans, Ward; Probert, Matt I. J.; Refson, Keith; Richter, Manuel; Rignanese, Gian-Marco; Saha, Santanu; Scheffler, Matthias; Schlipf, Martin; Schwarz, Karlheinz; Sharma, Sangeeta; Tavazza, Francesca; Thunstroem, Patrik; Tkatchenko, Alexandre; Torrent, Marc; Vanderbilt, David; van Setten, Michiel J.; Van Speybroeck, Veronique; Wills, John M.; Yates, Jonathan R.; Zhang, Guo-Xu; Cottenier, Stefaan/titolo:Reproducibility in density functional theory calculations of solids/doi:10.1126%2Fscience.aad3000/rivista:Science (N. Y., N.Y.)/anno:2016/pagina_da:/pagina_a:/intervallo_pagine:/volume:351
Science, 351, 1415-U81
SCIENCE
Lejaeghere, K, Bihlmayer, G, Björkman, T, Blaha, P, Blügel, S, Blum, V, Caliste, D, Castelli, I E, Clark, S J, Dal Corso, A, de Gironcoli, S, Deutsch, T, Dewhurst, J K, Di Marco, I, Draxl, C, Dulak, M, Eriksson, O, Flores-Livas, J A, Garrity, K F, Genovese, L, Giannozzi, P, Giantomassi, M, Goedecker, S, Gonze, X, Grånäs, O, Gross, E K U, Gulans, A, Gygi, F, Hamann, D R, Hasnip, P J, Holzwarth, N A W, Iuşan, D, Jochym, D B, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Küçükbenli, E, Kvashnin, Y O, Locht, I L M, Lubeck, S, Marsman, M, Marzari, N, Nitzsche, U, Nordström, L, Ozaki, T, Paulatto, L, Pickard, C J, Poelmans, W, Probert, M I J, Refson, K, Richter, M, Rignanese, G-M, Saha, S, Scheffler, M, Schlipf, M, Schwarz, K, Sharma, S, Tavazza, F, Thunström, P, Tkatchenko, A, Torrent, M, Vanderbilt, D, van Setten, M J, Van Speybroeck, V, Wills, J M, Yates, J R, Zhang, G-X & Cottenier, S 2016, ' Reproducibility in density functional theory calculations of solids ', Science (New York, N.Y.), vol. 351, no. 6280, pp. aad3000 . https://doi.org/10.1126/science.aad3000
Science, 351, 6280, pp. 1415-U81
Science, 2016, Vol.351(6280), pp.aad3000 [Peer Reviewed Journal]
sCIENCE
NTRODUCTION The reproducibility of results is one of the underlying principles of science. An observation can only be accepted by the scientific community when it can be confirmed by independent studies. However, reproducibility does not come easily.
Autor:
Patrick Bultinck, Dimitri Van Neck, Ward Poelmans, Guillaume Acke, Stijn De Baerdemacker, Mario Van Raemdonck, Pieter W. Claeys
Publikováno v:
MOLECULAR PHYSICS
The theory of maximum probability domains (MPDs) is formulated for the Hubbard model in terms of projection operators and generating functions for both exact eigenstates as well as Slater determinants. A fast MPD analysis procedure is proposed, which
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5d18335ffeed5ebf3ac9c794f03e651
https://biblio.ugent.be/publication/7239185
https://biblio.ugent.be/publication/7239185
Publikováno v:
The European Physical Journal B. 87
The reduced density matrix is variationally optimized for the two-dimensional Hubbard model. Exploiting all symmetries present in the system, we have been able to study $6\times6$ lattices at various fillings and different values for the on-site repu
Autor:
An Ghysels, Michel Waroquier, Marc Van Houteghem, Toon Verstraelen, Veronique Van Speybroeck, Ward Poelmans
Publikováno v:
The Journal of Physical Chemistry B
This work aims at a critical assessment of properties predicting or extracting information on the density and structure of liquids. State-of-the-art NVT and NpT molecular dynamics (MD) simulations have been performed on five liquids: methanol, chloro
Publikováno v:
COMPUTER PHYSICS COMMUNICATIONS
The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the fields of condensed matter, nuclear structure and molecular electronic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8ef05311a263b039b70ea74ed1bef60b
https://biblio.ugent.be/publication/4337403
https://biblio.ugent.be/publication/4337403
Publikováno v:
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Using variational density matrix optimization with two- and three-index conditions we study the one-dimensional Hubbard model with periodic boundary conditions at various filling factors. Special attention is directed to the full exploitation of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00b0dd43c82a14feeaaaaaba06f2749c
https://biblio.ugent.be/publication/3152573/file/3152943
https://biblio.ugent.be/publication/3152573/file/3152943