Related papers: Extending Density Matrix Embedding: A Static Two-P…

When light and matter interact strongly, the resulting hybrid system inherits properties from both constituents, allowing one to modify material behavior by engineering the surrounding electromagnetic environment. This concept underlies the…

Site-occupation embedding theory (SOET) is an alternative formulation of density-functional theory (DFT) for model Hamiltonians where the fully-interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting…

The embedded ensembles were introduced by Mon and French as physically more plausible stochastic models of many--body systems governed by one--and two--body interactions than provided by standard random--matrix theory. We review several…

Tensor-based discrete density estimation requires flexible modeling and proper divergence criteria to enable effective learning; however, traditional approaches using $\alpha$-divergence face analytical challenges due to the $\alpha$-power…

The system-bath entanglement theorem (SBET) was established in terms of linear response functions [J. Chem. Phys. 152, 034102 (2020)] and generalized to correlation functions [arXiv: 2312.13618 (2023)] in our previous works. This theorem…

We describe in detail the theory underpinning the measurement of density matrices of a pair of quantum two-level systems (``qubits''). Our particular emphasis is on qubits realized by the two polarization degrees of freedom of a pair of…

The generic behavior of quantum systems has long been of theoretical and practical interest. Any quantum process is represented by a sequence of quantum channels. We consider general ergodic sequences of stochastic channels with arbitrary…

The entanglement spectrum of a pure state of a bipartite system is the full set of eigenvalues of the reduced density matrix obtained from tracing out one part. Such spectra are known in several cases to contain important information beyond…

The practical description of disordered chemical reactions, where reactions involve multiple species at multiple sites, is presently challenge using correlated electronic structure methods. Here we describe the gradient theory of…

To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…

Machine-learning methods in biochemistry commonly represent molecules as graphs of pairwise intermolecular interactions for property and structure predictions. Most methods operate on a single graph, typically the minimal free energy (MFE)…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here…

We use exact diagonalization to study the eigenstate thermalization hypothesis (ETH) in the quantum dimer model on the square and triangular lattices. Due to the nonergodicity of the local plaquette-flip dynamics, the Hilbert space, which…

The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…

This work studies an explicit embedding of the set of probability measures into a Hilbert space, defined using optimal transport maps from a reference probability density. This embedding linearizes to some extent the 2-Wasserstein space,…

We applied cluster density matrix embedding theory, with some modifications, to a spin lattice system. The reduced density matrix of the impurity cluster is embedded in the bath states, which are a set of block-product states. The ground…

In a generic random system, the coexistence of extended and localized states can be evidenced by the subextensive width of energy distribution of a physical initial state in, for example, the quantum quenches which involving the local…

In the d-Euclidean Distance Matrix Completion (d-EDMC) problem, one aims to determine whether a given partial matrix of pairwise distances can be extended to a full Euclidean distance matrix in d dimensions. This problem is a cornerstone of…

We present an implementation of the self-energy embedding theory (SEET) for periodic systems and provide a fully self-consistent embedding solution for a simple realistic periodic problem - 1D crystalline hydrogen - that displays many of…