Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Traore, Diata"'
Autor:
Traore, Diata, Adjoua, Olivier, Feniou, César, Lygatsika, Ioanna-Maria, Maday, Yvon, Posenitskiy, Evgeny, Hammernik, Kerstin, Peruzzo, Alberto, Toulouse, Julien, Giner, Emmanuel, Piquemal, Jean-Philip
Quantum computing promises a computational advantage over classical methods in electronic-structure calculations, with expected applications in drug design and materials science. Accessing a quantitative description of chemical systems while minimizi
Externí odkaz:
http://arxiv.org/abs/2405.11567
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the basis-set conve
Externí odkaz:
http://arxiv.org/abs/2402.16378
The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional incorporates the sh
Externí odkaz:
http://arxiv.org/abs/2305.17093
Autor:
Feniou, César, Hassan, Muhammad, Traoré, Diata, Giner, Emmanuel, Maday, Yvon, Piquemal, Jean-Philip
Publikováno v:
Commun. Phys. 6 (2023) 192
ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum chemical systems on near-term quantum computers. While its iterative process systematically reaches the ground state energy, ADAPT-VQE is sensitive to local energy mi
Externí odkaz:
http://arxiv.org/abs/2301.10196
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set convergenc
Externí odkaz:
http://arxiv.org/abs/2202.12556
Publikováno v:
Journal of Chemical Physics, American Institute of Physics, 2022, 156 (044113)
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional model Hamilt
Externí odkaz:
http://arxiv.org/abs/2110.11629
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used approximatio
Externí odkaz:
http://arxiv.org/abs/2105.12606
Publikováno v:
Journal of Chemical Physics; 1/28/2022, Vol. 156 Issue 4, p1-13, 13p
Autor:
Traore D; Laboratoire de Chimie Théorique, Sorbonne Université and CNRS, UMR 7616, F-75005 Paris, France. emmanuel.giner@lct.jussieu.fr., Toulouse J; Laboratoire de Chimie Théorique, Sorbonne Université and CNRS, UMR 7616, F-75005 Paris, France. emmanuel.giner@lct.jussieu.fr.; Institut Universitaire de France, F-75005 Paris, France., Giner E; Laboratoire de Chimie Théorique, Sorbonne Université and CNRS, UMR 7616, F-75005 Paris, France. emmanuel.giner@lct.jussieu.fr.
Publikováno v:
Faraday discussions [Faraday Discuss] 2024 Jul 30. Date of Electronic Publication: 2024 Jul 30.