Zobrazeno 1 - 10
of 124
pro vyhledávání: '"Pierre-François Loos"'
Publikováno v:
AIP Advances, Vol 13, Iss 8, Pp 085035-085035-13 (2023)
We present an equation generator algorithm that utilizes second-quantized operators in normal order with respect to a correlated or non-correlated reference and the corresponding Wick theorem. The algorithm proposed here, written with Mathematica, en
Externí odkaz:
https://doaj.org/article/cb123d93e9cb49c8ac30345e90758fb2
Publikováno v:
Results in Chemistry, Vol 1, Iss , Pp 100002- (2019)
Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry. Quantum Monte Carlo (QMC) methods have been applied very successfu
Externí odkaz:
https://doaj.org/article/42c3606100ca4b6f8a5b43161ee4a6e6
Autor:
Fábris Kossoski, Pierre-François Loos
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2023, 19 (8), pp.2258-2269. ⟨10.1021/acs.jctc.3c00057⟩
Journal of Chemical Theory and Computation, 2023, 19 (8), pp.2258-2269. ⟨10.1021/acs.jctc.3c00057⟩
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and multirefere
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39de5549e0802c0523c2c5867775c8a2
https://hal.science/hal-03843259/file/2211.03048.pdf
https://hal.science/hal-03843259/file/2211.03048.pdf
Autor:
Roland Assaraf, Emmanuel Giner, Vijay Gopal Chilkuri, Pierre-François Loos, Anthony Scemama, Michel Caffarel
Publikováno v:
Physical Review B
Physical Review B, 2023, 107 (3), pp.035130. ⟨10.1103/PhysRevB.107.035130⟩
Physical Review B, 2023, 107 (3), pp.035130. ⟨10.1103/PhysRevB.107.035130⟩
The sampling of the configuration space in diffusion Monte Carlo (DMC) is done using walkers moving randomly. In a previous work on the Hubbard model [\href{https://doi.org/10.1103/PhysRevB.60.2299}{Assaraf et al.~Phys.~Rev.~B \textbf{60}, 2299 (1999
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::538d7d9f22a494fd8ed664ec8e2518fa
https://hal.science/hal-03826402/file/g.pdf
https://hal.science/hal-03826402/file/g.pdf
Autor:
Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang
Publikováno v:
Physical Chemistry Chemical Physics
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::296d84e7ec2aabfb5c8e2a85f197cdb2
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B
Publikováno v:
Journal of Chemical Physics, 155(5):054107, 1-12. American Institute of Physics Publising LLC
Burton, H G A, Marut, C, Daas, T J, Gori-Giorgi, P & Loos, P-F 2021, ' Variations of the Hartree-Fock fractional-spin error for one electron ', Journal of Chemical Physics, vol. 155, no. 5, 054107, pp. 1-12 . https://doi.org/10.1063/5.0056968
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (4), pp.054107. ⟨10.1063/5.0056968⟩
Journal of Chemical Physics, 2021, 155 (4), pp.054107. ⟨10.1063/5.0056968⟩
Burton, H G A, Marut, C, Daas, T J, Gori-Giorgi, P & Loos, P-F 2021, ' Variations of the Hartree-Fock fractional-spin error for one electron ', Journal of Chemical Physics, vol. 155, no. 5, 054107, pp. 1-12 . https://doi.org/10.1063/5.0056968
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (4), pp.054107. ⟨10.1063/5.0056968⟩
Journal of Chemical Physics, 2021, 155 (4), pp.054107. ⟨10.1063/5.0056968⟩
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin calculations is
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (8), pp.4756-4768. ⟨10.1021/acs.jctc.1c00348⟩
Journal of Chemical Theory and Computation, 2021, 17 (8), pp.4756-4768. ⟨10.1021/acs.jctc.1c00348⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (8), pp.4756-4768. ⟨10.1021/acs.jctc.1c00348⟩
Journal of Chemical Theory and Computation, 2021, 17 (8), pp.4756-4768. ⟨10.1021/acs.jctc.1c00348⟩
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with doubly-occupied c
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, 2022, 157 (1), pp.014103. ⟨10.1063/5.0095887⟩
Journal of Chemical Physics, 2022, 157 (1), pp.014103. ⟨10.1063/5.0095887⟩
Based on 280 reference vertical transition energies of various natures (singlet, triplet, valence, Rydberg, $n\to\pi^*$, $\pi\to\pi^*$, and double excitations) extracted from the QUEST database, we assess the accuracy of third-order multireference pe
Publikováno v:
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2022, 13 (19), pp.4342-4349. ⟨10.1021/acs.jpclett.2c00730⟩
Journal of Physical Chemistry Letters, 2022, 13 (19), pp.4342-4349. ⟨10.1021/acs.jpclett.2c00730⟩
We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons) are combine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e0c81355df1c38f2eea63e1956646b1
https://hal.science/hal-03607673/document
https://hal.science/hal-03607673/document