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pro vyhledávání: '"Traoré, 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
Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative quantum-chemistry results on molecules that would other
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
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