Related papers: Projected site-occupation embedding theory
A new non-perturbative framework for many-body correlated systems is formulated by extending the operator projection method (OPM). This method offers a systematic expansion which enables us to project into the low-energy structure after…
We present a density-matrix embedding theory (DMET) study of the one-dimensional Hubbard-Holstein model, which is paradigmatic for the interplay of electron-electron and electron-phonon interactions. Analyzing the single-particle excitation…
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss…
In machine learning and computer graphics, a fundamental task is the approximation of a probability density function through a well-dispersed collection of samples. Providing a formal metric for measuring the distance between probability…
Multi-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling (SOC), abbreviated as CASSCF-SO, plays…
We expose the relevance of double occupancy conservation symmetry in application of the Hubbard-I approach to strongly correlated electron systems. We propose the utility of a composite method, viz. the Hubbard-I method in conjunction with…
Density matrix embedding theory (Phys. Rev. Lett. 109, 186404 (2012)) and density embedding theory ((Phys. Rev. B 89, 035140 (2014)) have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work,…
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
We present detailed benchmark ground-state calculations of the one- and two-dimensional Hubbard model utilizing the cluster extensions of the rotationally invariant slave-boson (RISB) mean-field theory and the density matrix embedding…
Quantum embedding methods enable the study of large, strongly correlated quantum systems by (usually self-consistent) decomposition into computationally manageable subproblems, in the spirit of divide-and-conquer methods. Among these,…
We study the critical behavior of the single-site entanglement entropy S at the Mott metal-insulator transition in infinite-dimensional Hubbard model. For this model, the entanglement between a single site and rest of the lattice can be…
Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…
In a companion article, we discussed the radiometric sensitivity and resolution of a new passive optical sensing technique, Space-Time Projection Optical Tomography (SPOT), to detect and track sub-cm and larger space debris for Space…
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 partitioning of the Hamiltonian and a corresponding density…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
We describe a formulation of the density matrix embedding theory at finite temperature. We present a generalization of the ground-state bath orbital construction that embeds a mean-field finite-temperature density matrix up to a given order…
Heterostructures of transition-metal oxides emerged as a new route to engineer electronic systems with desired functionalities. Motivated by these developments, we study a two-orbital Hubbard model in a thin-film geometry confined along the…
Optimal transport (OT) has gained popularity due to its various applications in fields such as machine learning, statistics, and signal processing. However, the balanced mass requirement limits its performance in practical problems. To…
Ab initio quantum chemistry calculations for systems with large active spaces are notoriously difficult and cannot be successfully tackled by standard methods. In this letter, we generalize a Green's function QM/QM embedding method called…