Related papers: Density matrix embedding: A strong-coupling quantu…
The complicated ways in which electrons interact in many-body systems such as molecules and materials have long been viewed through the lens of local electron correlation and associated correlation functions. However, quantum information…
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…
A tremendous amount of recent attention has focused on characterizing the dynamical properties of periodically driven many-body systems. Here, we use a novel numerical tool termed `density matrix truncation' (DMT) to investigate the…
We consider a well-known exactly solvable model of an open quantum system with pure decoherence. The aim of this paper is twofold. Firstly, decoherence is a property of open quantum systems important for both quantum technologies and the…
The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N -body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures.…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
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)]…
In distributed quantum information processing, flying photons entangle matter qubits confined in cavities. However, when a matter qubit is homogeneously broadened, the strong-coupling regime of cavity QED is typically required, which is…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Density matrix exponentiation (DME) is a general procedure that converts an unknown quantum state into the Hamiltonian evolution. This enables state-dependent operations and can reveal nontrivial properties of the state, among other…
We introduce with geometric means a density matrix decomposition of a multipartite quantum system of a finite dimension into two density matrices: a separable one, also known as the best separable approximation, and an essentially entangled…
Machine learning has made important headway in helping to improve the treatment of quantum many-body systems. A domain of particular relevance are correlated inhomogeneous systems. What has been missing so far is a general, scalable…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
Recent experiments have revealed the tantalizing possibility of fabricating lattice electronic systems strongly coupled to quantum fluctuations of electromagnetic fields, e.g., by means of geometry confinement from a cavity or artificial…
This paper focuses on the time-harmonic electromagnetic (EM) scattering problem in a general medium which may possess a nontrivial topological structure. We model this by an inhomogeneous and possibly anisotropic medium with embedded…
The growth in the demand for precisely crafted many-body systems of spin-$1/2$ particles/qubits is due to their top-notch versatility in application-oriented quantum-enhanced protocols and the fundamental tests of quantum theory. Here we…
Coulomb coupled quantum dot arrays with staircase ground state configuration have been proposed in literature for enhancing heat-harvesting and refrigeration performance. However, due to their mutual Coulomb interaction, a performance…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
We study a one-dimensional system of two-component fermions in the limit of strong attractive particle-particle interactions. First, we analyze scattering in the corresponding few-body problem, which is analytically solvable via Bethe…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…