Related papers: Efficient description of strongly correlated elect…
We present a construction of a mean-field theory for thermodynamic and spectral properties of correlated electrons reliable in the strong-coupling limit. We introduce an effective interaction determined self-consistently from the reduced…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
Recent numerical advances in the field of strongly correlated electron systems allow the calculation of the entanglement spectrum and entropies for interacting fermionic systems. An explicit determination of the entanglement (modular)…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
In electronic structure calculations, the correlation energy is defined as the difference between the mean field and the exact solution of the non relativistic Schr\"odinger equation. Such an error in the different calculations is not…
In the strong electron-electron (e-e) interaction limit each atomic site is constrained to be either empty or singly occupied. One can treat this scenario by fractionalizing the electrons into spin and charge degrees of freedom. We use the…
We transpose an idea of 't Hooft from its context of Yang and Mills' theory of strongly interacting quarks to that of strongly correlated electrons in transition metal oxides and show that a Hubbard model of N interacting electron species…
This article presents a systematic theoretical enquiry concerning the conceptual foundations and the nature of phonon-mediated electron-electron interactions. Starting from the fundamental many-body Hamiltonian, we propose a simple scheme…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
We study electronic properties of solids with correlated d electrons which could be described by a multiband Hubbard Hamiltonian in the weak-interaction case, $U/w<1$. The one-electron part of the many-body Hamiltonian is described by a…
Various auxiliary-particle approaches to treat electron correlations in many-electron models are analyzed. Applications to copper-oxide layered systems are discussed. The ground-state magnetic phase diagrams are considered within the…
To clarify a key role of orbital degrees of freedom in the response of the many-body electron state of correlated electrons to an external field, we investigate the real-time dynamics in an $e_{\rm g}$-orbital Hubbard model under applied…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…
Entanglement is one of the most fascinating concepts of modern physics. In striking contrast to its abstract, mathematical foundation, its practical side is, however, remarkably underdeveloped. Even for systems of just two orbitals or sites…
Quantifying correlation and complexity in quantum many-body states is central to advancing theoretical and computational chemistry, physics, and quantum information science. This work introduces a novel framework, mutual correlation, based…
We introduce a theory that exposes the fundamental and previously overlooked connection between the correlation among electrons and the degree of quantum coherence of electronic states in matter. For arbitrary states, the effects only…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
Accurately treating electron correlation in the wavefunction is a key challenge for both classical and quantum computational chemistry. Classical methods have been developed which explicitly account for this correlation by incorporating…