Related papers: Construction of Green's functions on a quantum com…
We show how few-particle Green's functions can be calculated efficiently for models with nearest-neighbor hopping, for infinite lattices in any dimension. As an example, for one dimensional spinless fermions with both nearest-neighbor and…
We develop Green's function formalism to describe continuous multi-layered quasi-one-dimensional setups described by piece-wise constant single-particle Hamiltonians. The Hamiltonians of the individual layers are assumed to be quadratic…
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…
Gibbs states (i.e., thermal states) can be used for several applications such as quantum simulation, quantum machine learning, quantum optimization, and the study of open quantum systems. Moreover, semi-definite programming, combinatorial…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
A construction is given for simulating any deterministic finite state machine (FSM) on a quantum computer in a space-efficient manner. By constructing a superposition of input strings of lengths K or less, questions can be asked about the…
We construct, using fermionic functional integrals, thermodynamic Green's functions for a weakly coupled fermion gas whose Fermi energy lies in a gap. Estimates on the Green's functions are obtained that are characteristic of the size of…
We present a new application of the Generator Coordinate Method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluctuations as an important generator coordinate responsible for…
Coupled cluster Green's function (CCGF) approach has drawn much attention in recent years for targeting the molecular and material electronic structure problems from a many-body perspective in a systematically improvable way. Here, we will…
This paper analyses the GW method for finite electronic systems. In a first step, we provide a mathematical framework for the usual one-body operators that appear naturally in many-body perturbation theory. We then discuss the GW equations…
We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham…
The calculation of work distributions in a quantum many-body system is of significant importance and also of formidable difficulty in the field of nonequilibrium quantum statistical mechanics. To solve this problem, inspired by…
We consider the preparation of single-spinon wave functions, relevant for one-dimensional $S=1/2$ spin models, in a quantum computer. We adopt the recently proposed ansatz \cite{kulk} for the single-spinon wave function, where a state with…
The cumulant expansion is a powerful approach for including correlation effects in electronic structure calculations beyond the GW approximation. However, current implementations are incomplete since they ignore terms that lead to partial…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
Sub-wavelength arrays of quantum emitters offer an efficient free-space approach to coherent light-matter interfacing, using ultracold atoms or two-dimensional solid-state quantum materials. The combination of collectively suppressed…
In this article we derive the lattice Green Functions (GFs) of graphene using a Tight Binding Hamiltonian incorporating both first and second nearest neighbour hoppings and allowing for a non-orthogonal electron wavefunction overlap. It is…
Recently, general point interactions in one dimension has been used to model a large number of different phenomena in quantum mechanics. Such potentials, however, requires some sort of regularization to lead to meaningful results. The usual…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…