Zobrazeno 1 - 10
of 397
pro vyhledávání: '"Maday, P."'
Reduced basis methods for approximating the solutions of parameter-dependant partial differential equations (PDEs) are based on learning the structure of the set of solutions - seen as a manifold ${\mathcal S}$ in some functional space - when the par
Externí odkaz:
http://arxiv.org/abs/2407.03769
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
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue of the ele
Externí odkaz:
http://arxiv.org/abs/2311.00637
Autor:
Feniou, César, Claudon, Baptiste, Hassan, Muhammad, Courtat, Axel, Adjoua, Olivier, Maday, Yvon, Piquemal, Jean-Philip
Hybrid quantum-classical adaptive Variational Quantum Eigensolvers (VQE) already hold the potential to outperform classical computing for simulating quantum many-body systems. However, their practical implementation on current quantum processing unit
Externí odkaz:
http://arxiv.org/abs/2306.17159
Autor:
Gong, Chen, Maday, Yvon
Molecular representation learning (MRL) has long been crucial in the fields of drug discovery and materials science, and it has made significant progress due to the development of natural language processing (NLP) and graph neural networks (GNNs). NL
Externí odkaz:
http://arxiv.org/abs/2305.14819
Autor:
Dusson, Geneviève, Maday, Yvon
In this article, we present an overview of different a posteriori error analysis and postprocessing methods proposed in the context of nonlinear eigenvalue problems, e.g. arising inelectronic structure calculations for the calculation of the ground s
Externí odkaz:
http://arxiv.org/abs/2303.01273
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 central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC) methods, which ar
Externí odkaz:
http://arxiv.org/abs/2212.12788
Publikováno v:
J. Phys. Chem. A, 2023, 127, 15, 3543-3550
The Trotterized Unitary Coupled Cluster Single and Double (UCCSD) ansatz has recently attracted interest due to its use in Variation Quantum Eigensolver (VQE) molecular simulations on quantum computers. However, when the size of molecules increases,
Externí odkaz:
http://arxiv.org/abs/2212.12462
Inspired by our previous work on mitigating the Kolmogorov barrier using a quadratic approximation manifold, we propose in this paper a computationally tractable approach for combining a projection-based reduced-order model (PROM) and an artificial n
Externí odkaz:
http://arxiv.org/abs/2212.08939