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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 present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

We investigate the mechanics of bistable, hard-magnetic, elastic beams, combining experiments, finite element modeling (FEM), and a reduced-order theory. The beam is made of a hard magneto-rheological elastomer, comprising two segments with…

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…

A new approximate scheme, DSUB$m$, is described for the coupled cluster method. We then apply it to two well-studied (spin-1/2 Heisenberg antiferromagnet) spin-lattice models, namely: the $XXZ$ and the $XY$ models on the square lattice in…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…

This paper introduces Dynamic Embeddings with Task-Oriented prompting (DETOT), a novel approach aimed at improving the adaptability and efficiency of machine learning models by implementing a flexible embedding layer. Unlike traditional…

Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly…

Mixtures of Hidden Markov Models (MHMMs) are frequently used for clustering of sequential data. An important aspect of MHMMs, as of any clustering approach, is that they can be interpretable, allowing for novel insights to be gained from…

Exact diagonalization (ED) of small model systems gives the thermodynamics of spin chains or quantum cell models at high temperature $T$. Density matrix renormalization group (DMRG) calculations of progressively larger systems are used to…

We study the effects of doping the Kitaev model on the honeycomb lattice where the spins interact via the bond-directional interaction $J_K$, which is known to have a quantum spin liquid as its exact ground state. The effect of hole doping…

We use density matrix renormalization group (DMRG) algorithm to study the phase diagram of the spin-1/2 Heisenberg model on honeycomb lattice with first (J1) and second (J2) neighbor antiferromagnetic interactions, where a Z2 spin liquid…

The reduced density matrix of an interacting system can be used as the basis for a truncation scheme, or in an unbiased method to discover the strongest kind of correlation in the ground state. In this paper, we investigate the structure of…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…

We present a rotationally invariant matrix product method (MPM) of isotropic spin chains. This allows us to deal with a larger number of variational MPM parameters than those considered earlier by other authors. We also show the relation…

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…

Fluid-particle systems are very common in many natural processes and engineering applications. However, accurately and efficiently modelling fluid-particle systems with complex particle shapes is still a challenging task. Here, we present a…