Zobrazeno 1 - 10
of 111
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
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b166c76ea3a7879a91edbaa953ac152
http://europepmc.org/articles/PMC8359009
http://europepmc.org/articles/PMC8359009
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4c079da34c6f853508a4d49cad2a32d
https://pubmed.ncbi.nlm.nih.gov/35803808
https://pubmed.ncbi.nlm.nih.gov/35803808
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
Publikováno v:
SciPost Physics Core, Vol 1, Iss 1, p 001 (2019)
In this work we investigate Wigner localization at very low densities by means of the exact diagonalization of the Hamiltonian. This yields numerically exact results. In particular, we study a quasi-one-dimensional system of two electrons that are
Externí odkaz:
https://doaj.org/article/e319ea6228544e67a2fa5c35002d859a
Autor:
Pierre-François Loos, Pina Romaniello
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, 2022, 156 (16), pp.164101. ⟨10.1063/5.0088364⟩
Journal of Chemical Physics, 2022, 156 (16), pp.164101. ⟨10.1063/5.0088364⟩
While the well-established $GW$ approximation corresponds to a resummation of the direct ring diagrams and is particularly well suited for weakly-correlated systems, the $T$-matrix approximation does sum ladder diagrams up to infinity and is supposed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e00bb0b00ccaecf8cbb4d78c93047e27
https://hal.science/hal-03578293
https://hal.science/hal-03578293