[HTML][HTML] Refining and relating fundamentals of functional theory

J Liebert, AY Chaou, C Schilling - The Journal of Chemical Physics, 2023 - pubs.aip.org
To advance the foundation of one-particle reduced density matrix functional theory
(1RDMFT), we refine and relate some of its fundamental features and underlying concepts …

What can Quantum Information Theory Offer to Quantum Chemistry?

D Aliverti-Piuri, K Chatterjee, L Ding, K Liao… - Faraday …, 2024 - pubs.rsc.org
It is the ultimate goal of this work to foster synergy between quantum chemistry and the
flourishing field of quantum information theory. For this, we first translate quantum …

Parallel quantum chemistry on noisy intermediate-scale quantum computers

R Schade, C Bauer, K Tamoev, L Mazur, C Plessl… - Physical Review …, 2022 - APS
A parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical
ground-state energy problem on gate-based quantum computers is presented. This …

Unitary transformations within density matrix embedding approaches: A perspective on the self-consistent scheme for electronic structure calculation

Q Marécat, B Lasorne, E Fromager, M Saubanère - Physical Review B, 2023 - APS
In this work, we introduce a self-consistent scheme based on the one-body reduced density
matrix (γ) formalism. A significant feature of this methodology is the utilization of an optimal …

A versatile unitary transformation framework for an optimal bath construction in density-matrix based quantum embedding approaches

Q Marécat, M Saubanère - Computation, 2023 - mdpi.com
The performance of embedding methods is directly tied to the quality of the bath orbital
construction. In this paper, we develop a versatile framework, enabling the investigation of …

Variational discrete action theory

Z Cheng, CA Marianetti - Physical Review Letters, 2021 - APS
Here we propose the variational discrete action theory (VDAT) to study the ground state
properties of quantum many-body Hamiltonians. VDAT is a variational theory based on the …

Off-shell effective energy theory: A unified treatment of the Hubbard model from to

Z Cheng, CA Marianetti - Physical Review B, 2020 - APS
Here we propose an exact formalism, off-shell effective energy theory (OET), which provides
a thermodynamic description of a generic quantum Hamiltonian. The OET is based on a …