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

Density matrix embedding theory (DMET) is a fully quantum-mechanical embedding method which shows great promise as a method of defeating the inherent exponential cost scaling of multiconfigurational wave function-based calculations by…

The entanglement spectrum provides crucial information about correlated quantum systems. We show that the study of the block-like nature of the reduced density matrix in number sectors and the partition dependence of the spectrum in finite…

We introduce the first learning-based dense matching algorithm, termed Equirectangular Projection-Oriented Dense Kernelized Feature Matching (EDM), specifically designed for omnidirectional images. Equirectangular projection (ERP) images,…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…

Site-occupation embedding theory (SOET) [B. Senjean et al., Phys. Rev. B 97, 235105 (2018)] is an in-principle exact embedding method combining wavefunction theory and density functional theory that gave promising results when applied to…

We extend the recent study of the k-body embedded Gaussian ensembles by Benet et al. (Phys. Rev. Lett. 87 (2001) 101601-1 and Ann. Phys. 292 (2001) 67) and by Asaga et al. (cond-mat/0107363 and cond-mat/ 0107364). We show that central…

In finite many-body quantum systems such as nuclei, atoms, mesoscopic systems like quantum dots and small metallic grains, interacting spin systems modeling quantum computing core and BEC, the interparticle interactions are essentially…

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)…

Particle-mesh methods, such as the particle-in-cell (PIC) method, cannot retain exact pairwise interaction at sub-cell scales. For dense nonneutral relativistic electron bunches, this makes it difficult to accurately capture the…

With the aim of progressing toward a practical implementation of an effective quantum-electrodynamics (QED) theory of atoms and molecules, which includes the effects of vacuum polarization through the creation of virtual electron-positron…

Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…

Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…

Quantitative simulation of electronic structure of solids requires treating local and non-local electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical…

Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…

We study the thermodynamics of the one-dimensional extended Hubbard model at half-filling using a density-matrix renormalization group method applied to transfer matrices. We show that the various phase transitions in this system can be…

The eigenstate thermalization hypothesis (ETH) is the leading conjecture for the emergence of statistical mechanics in generic isolated quantum systems and is formulated in terms of the matrix elements of operators. An analog known as the…

In this work we outline a simple and numerically inexpensive approach to describe the spectral features of the single-impurity Anderson model. The method combines aspects of the density matrix embedding theory (DMET) approach with a…

The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…

We present a first-principles approach to electronic many-body systems strongly coupled to cavity modes in terms of matter-photon one-body reduced density matrices. The theory is fundamentally non-perturbative and thus captures not only the…