Zobrazeno 1 - 10
of 63
pro vyhledávání: '"Saubanere, Matthieu"'
Hybrid quantum-classical variational algorithms are considered ideal for noisy quantum computers, as they significantly reduce quantum circuit depth compared to fully quantum methods like quantum phase estimation. This reduction requires a classical
Externí odkaz:
http://arxiv.org/abs/2411.16915
Mechanical degradation in electrode materials during successive electrochemical cycling is critical for battery lifetime and aging properties. A common strategy to mitigate electrode mechanical degradation is to suppress the volume variation induced
Externí odkaz:
http://arxiv.org/abs/2406.04939
Publikováno v:
J. Chem. Phys. 161, 074105 (2024)
The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic density as a basic variable. However, long-standing challenges such as the
Externí odkaz:
http://arxiv.org/abs/2405.10593
Autor:
Marécat, Quentin, Saubanère, Matthieu
The performance of embedding methods is directly tied to the quality of the bath orbitals construction. In this paper, we develop a versatile framework, enabling the investigation of the optimal construction of the orbitals of the bath. As of today,
Externí odkaz:
http://arxiv.org/abs/2307.13446
In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of the Hamiltonian, det
Externí odkaz:
http://arxiv.org/abs/2306.07641
We derive recursive relations for the Schrieffer--Wolff (SW) transformation applied to the half-filled Hubbard dimer. While the standard SW transformation is set to block-diagonalize the transformed Hamiltonian solely at the first order of perturbati
Externí odkaz:
http://arxiv.org/abs/2212.11089
Recently, some of the authors introduced the use of the Householder transformation as a simple and intuitive method for the embedding of local molecular fragments (see Sekaran et. al., Phys. Rev. B 104, 035121 (2021), and Sekaran et. al., Computation
Externí odkaz:
http://arxiv.org/abs/2209.10302
Publikováno v:
SciPost Phys. 14, 055 (2023)
Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schr\"odinger equation with the wavefunction formalism. It is yet limited to small systems, as the
Externí odkaz:
http://arxiv.org/abs/2204.01443
Publikováno v:
Computation 2022
The recently proposed Householder transformed density-matrix functional embedding theory (Ht-DMFET) [Sekaran et al., Phys. Rev. B 104, 035121 (2021)], which is equivalent to (but formally simpler than) density matrix embedding theory (DMET) in the no
Externí odkaz:
http://arxiv.org/abs/2202.08071
Publikováno v:
Phys. Rev. B 104, 035121 (2021)
Quantum embedding based on the (one-electron reduced) density matrix is revisited by means of the unitary Householder transformation. While being exact and equivalent to (but formally simpler than) density matrix embedding theory (DMET) in the non-in
Externí odkaz:
http://arxiv.org/abs/2103.04194