Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Brecht Verstichel"'
Autor:
Haruhide Miyagi, Brecht Verstichel, Anders Blom, Petr Khomyakov, Jess Wellendorff, Umberto Martinez, Tue Gunst, Mattias Lau Nøhr Palsgaard, Søren Smidstrup, Vaida Arcisauskaite, Fabiano Corsetti
Publikováno v:
2021 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD).
We demonstrate an efficient method for high-accuracy ab initio simulations for semiconductor device technology development, such as high-k metal gate stack engineering and investigation of 2D material-based FET performance. The method combines the HS
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0e457e0368548a81281913ca5ee68618
https://doi.org/10.1109/sispad54002.2021.9592563
https://doi.org/10.1109/sispad54002.2021.9592563
Autor:
Søren Smidstrup, G. Penazzi, Jess Wellendorff, Ari Ojanperä, Samuel T. Chill, Maeng-Eun Lee, Umberto Martinez, Ulrik Grønbjerg Vej-Hansen, Mattias Lau Nøhr Palsgaard, Kurt Stokbro, Petr Khomyakov, Mads Brandbyge, Brecht Verstichel, Pieter Vancraeyveld, Tue Gunst, Kristian Jensen, Troels Markussen, Anders Blom, Fabiano Corsetti, Julian Schneider, Filip Rasmussen, Daniele Stradi
Publikováno v:
Smidstrup, S, Markussen, T, Vancraeyveld, P, Wellendorff, J, Schneider, J, Gunst, T, Verstichel, B, Stradi, D, Khomyakov, P A, Vej-Hansen, U G, Lee, M-E, Chill, S T, Rasmussen, F, Penazzi, G, Corsetti, F, Ojanpera, A, Jensen, K, Palsgaard, M L N, Martinez, U, Blom, A, Brandbyge, M & Stokbro, K 2020, ' QuantumATK: An integrated platform of electronic and atomic-scale modelling tools ', Journal of Physics Condensed Matter, vol. 32, no. 1, 015901 . https://doi.org/10.1088/1361-648X/ab4007
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been previously pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d09e260e31875ae2f2f421a732d8bc1d
https://orbit.dtu.dk/en/publications/e1579037-0501-48c5-afc0-c3ca4c25670a
https://orbit.dtu.dk/en/publications/e1579037-0501-48c5-afc0-c3ca4c25670a
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15aa7872aaca757c203fd3f170622138
https://doi.org/10.1021/acs.jctc.5b00378
https://doi.org/10.1021/acs.jctc.5b00378
Publikováno v:
Computational and Theoretical Chemistry. 1003:32-36
The G -condition for the N -representability of the two-electron reduced density matrix is tightened by replacing the semidefiniteness constraint with the true upper and lower bounds of the G -type Hamiltonian operator. The lower bound is not easily
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::634cc09b3b7ae7ed3109711cdff4ebfa
https://doi.org/10.1016/j.comptc.2012.09.029
https://doi.org/10.1016/j.comptc.2012.09.029
Autor:
Helen van Aggelen, Brecht Verstichel, Patrick Bultinck, Guillaume Acke, Matthias Degroote, Paul W. Ayers, Dimitri Van Neck
Publikováno v:
Computational and Theoretical Chemistry. 1003:50-54
Density matrix methods are typically ground state methods. They cannot describe excited states with the same symmetry as the ground state because they rely on energy minimization. The Random Phase Approximation (RPA) is a simple method to derive exci
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::69e8e678ebdbc3d296904a21e337b2c7
https://doi.org/10.1016/j.comptc.2012.09.036
https://doi.org/10.1016/j.comptc.2012.09.036
Autor:
Stijn De Baerdemacker, Dimitri Van Neck, Helen van Aggelen, Brecht Verstichel, Patrick Bultinck
Publikováno v:
COMPUTER PHYSICS COMMUNICATIONS
The quantum many-body problem can be rephrased as a variational determination of the two-body reduced density matrix, subject to a set of N-representability constraints. The mathematical problem has the form of a semidefinite program. We adapt a stan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a4aaafaf09e1640c2ee20cb8343e8a9
https://doi.org/10.1016/j.cpc.2011.02.005
https://doi.org/10.1016/j.cpc.2011.02.005
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98912b69c04c8060ea20023c154c2207
https://doi.org/10.1140/epjb/e2014-40788-x
https://doi.org/10.1140/epjb/e2014-40788-x
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
Publikováno v:
COMPUTER PHYSICS COMMUNICATIONS
We discuss how semidefinite programming can be used to determine the second-order density matrix directly through a variational optimization. We show how the problem of characterizing a physical or N -representable density matrix leads to matrix-posi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0721c1a9f11923af2fc4bbb1539d46d4
https://hdl.handle.net/1854/LU-1093973
https://hdl.handle.net/1854/LU-1093973
Autor:
Brecht Verstichel, Patrick Bultinck, Helen van Aggelen, Dimitri Van Neck, David L. Cooper, Paul W. Ayers
Publikováno v:
JOURNAL OF CHEMICAL PHYSICS
Variational second order density matrix theory under "two-positivity" constraints tends to dissociate molecules into unphysical fractionally charged products with too low energies. We aim to construct a qualitatively correct potential energy surface
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86e0ca91789df98bab486c5b9712e898
https://hdl.handle.net/1854/LU-1141026
https://hdl.handle.net/1854/LU-1141026