Related papers: Low-Scaling Many-Body Green's Function Calculation…
Strongly correlated materials exhibit complex electronic phenomena that are challenging to capture with traditional theoretical methods, yet understanding these systems is crucial for discovering new quantum materials. Addressing the…
The interaction of electrons with quantized phonons and photons underlies the ultrafast dynamics of systems ranging from molecules to solids, and it gives rise to a plethora of physical phenomena experimentally accessible using…
An end-to-end strategy for hybrid quantum-classical computations of Green's functions in many-body systems is presented and applied to the pairing model. The scheme makes explicit use of the spectral representation of the Green's function,…
We present a time-domain iteration scheme for solving the Dynamical Mean-Field Theory (DMFT) self-consistent equations using retarded Green's functions in real time. Unlike conventional DMFT approaches that operate in imaginary time or…
We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
Strong connection between the single-particle and collective excitations stands out as one of the features of Bose-Einstein condensates (BECs). We discuss theoretically these excitations of BECs focusing on the exact properties of the…
Accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most…
We describe an implementation of Hedin's GW approximation for molecules and clusters, the complexity of which scales as O(N^3) with the number of atoms. Our method is guided by two strategies: i) to respect the locality of the underlying…
We developed a set of equations to calculate the electronic Green's functions in a T-shaped multi-quantum dot system using the equation of motion method. We model the system using a generalized Anderson Hamiltonian which accounts for {\em…
In this work, we establish a so-called "system-bath entanglement theorem", for arbitrary systems coupled with Gaussian environments. This theorem connects the entangled system-bath response functions in the total composite space to those of…
In the Cellular Dynamical Mean Field Theory (CDMFT), a strongly correlated system is represented by a small cluster of correlated sites, coupled to an adjustable bath of uncorrelated sites simulating the cluster's environment; the…
The thermodynamic binding networks (TBN) model is a tool for studying engineered molecular systems. The TBN model allows one to reason about their behavior through a simplified abstraction that ignores details about molecular composition,…
Path integral molecular dynamics (PIMD) has been successfully applied to perform simulations of large bosonic systems in a recent work (Hirshberg et al., PNAS, 116, 21445 (2019)). In this work we extend PIMD techniques to study Green's…
We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…
Since the initial development of one-dimensional electron gases (1DEG) two decades ago, there has been intense interest in both the fundamental physics and the potential applications, including quantum computation, of these quantum…
We introduce an integrable model of spin-polarized interacting electrons subject to a spin-conserving spin-orbit interaction. Using Bethe Ansatz and conformal field theory we calculate the exact large-time single-electron and density…
We present an efficient way to solve the Bethe-Salpeter equation (BSE), a model for the computation of absorption spectra in molecules and solids that includes electron-hole excitations. Standard approaches to construct and diagonalize the…