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In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…

Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…

The generator coordinate (GC) method is a variational approach to the quantum many-body problem in which interacting many-body wave functions are constructed as superpositions of (generally nonorthogonal) eigenstates of auxiliary…

The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…

We describe a recent implementation of the combined GW and dynamical mean field (DMFT) method "GW+DMFT" for the two-dimensional Hubbard model with on-site and nearest-neighbor repulsion. We clarify the relation of the GW+DMFT scheme to…

The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…

Nonlocal correlations play an essential role in correlated electron systems, especially in the vicinity of phase transitions and crossovers, where two-particle correlation functions display a distinct momentum dependence. In nonequilibrium…

An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…

We provide a mathematical analysis of the Dynamical Mean-Field Theory, a celebrated representative of a class of approximations in quantum mechanics known as embedding methods. We start by a pedagogical and self-contained mathematical…

Deep neural networks (DNNs) have been widely applied in diverse applications, but the problems of high latency and energy overhead are inevitable on resource-constrained devices. To address this challenge, most researchers focus on the…

The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…

We extend a previously proposed rotation and truncation scheme to optimize quantum Anderson impurity calculations with exact diagonalization [PRB 90, 085102 (2014)] to density-matrix renormalization group (DMRG) calculations. The method…

Many-body physics is one very well suited field for testing quantum algorithms and for finding working heuristics on present quantum computers. We have investigated the non-equilibrium dynamics of one- and two-electron systems, which are…

Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…

Dynamical Mean-Field Theory (DMFT) replaces the many-body dynamical problem with one for a single degree of freedom in a thermal bath whose features are determined self-consistently. By focusing on models with soft disordered $p$-spin…

We study a two-dimensional fermionic QFT used to model 1D strongly correlated electrons in the presence of a time-dependent impurity that drives the system out of equilibrium. In contrast to previous investigations, we consider a dynamic…

In recent literature on trapped ultracold atomic gases, calculations for 2D-systems are often done within the Dynamical Mean Field Theory (DMFT) approximation. In this paper, we compare DMFT to a fully two-dimensional, self-consistent…

For treating correlated electronic systems on quantum computers, we propose a quantum-classical hybrid scheme for dynamical mean-field theory (DMFT). In the quantum part of the scheme, we use modified quantum phase estimation (QPE) circuits…

Systems characterized by evolving interactions, prevalent in social, financial, and biological domains, are effectively modeled as continuous-time dynamic graphs (CTDGs). To manage the scale and complexity of these graph datasets, machine…

Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…