Related papers: Constructing `full-frequency' spectra via moment c…
In this study, we have calculated single-electron energy spectra via the Green's function based on the coupled-cluster singles and doubles (GFCCSD) method for isolated atoms from H to Ne. In order to check the accuracy of the GFCCSD method,…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
We demonstrate that coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to…
We present a self-consistent approach for computing the correlated quasiparticle spectrum of charged excitations in iterative $\mathcal{O}[N^5]$ computational time. This is based on the auxiliary second-order Green's function approach [O.…
In previous works we derived equations for the average momentum of high-energy electrons experiencing quantum radiation reaction (RR) in strong electromagnetic plane-wave background fields. In this paper we derive similar equations for the…
We present a calculation of the spectral properties of a single charge doped at a Cu($3d$) site of the Cu-F plane in KCuF$_{3}$. The problem is treated by generating the equations of motion for the Green's function by means of subsequent…
The analytical treatment of the Greens function in the convergent close-coupling method [Bray et al. Comp. Phys. Comm. 203 147 (2016)] has been extended to charged targets. Furthermore, we show that this approach allows for calculation of…
A cluster of spins $1/2$ of a finite size can be regarded as a basic building block of a spin texture in high-temperature cuprate superconductors. If this texture has the character of a network of weakly coupled spin clusters, then spin…
Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated physics. In this work we critically review approaches to…
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self…
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…
We show that cluster algorithms for quantum models have a meaning independent of the basis chosen to construct them. Using this idea, we propose a new method for measuring with little effort a whole class of Green's functions, once a…
We establish quantitative Green's function estimates for a class of quasi-periodic (QP) operators on $\mathbb{Z}^d$ with certain slowly decaying long-range hopping and analytic cosine type potentials. As applications, we prove the…
In this paper, we consider band-structure calculations governed by the Helmholtz or Maxwell equations in piecewise homogeneous periodic materials. Methods based on boundary integral equations are natural in this context, since they…
We analyze the fluctuations of an electronic thermal current across an idealized molecular junction. The focus here will be on the spectral features of the resulting heat fluctuations. By use of the Green functionmethod we derive an…
We expand on a recently introduced alternate framework for $GW$ simulation of charged excitations [Scott et. al., J. Chem. Phys., 158, 124102 (2023)], based around the conservation of directly computed spectral moments of the GW…
One-body Green's function theories implemented on the real frequency axis offer a natural formalism for the unbiased theoretical determination of quasiparticle spectra in molecules and solids. Self-consistent Green's function methods…
Spread-spectrum signals are increasingly adopted in fields including communications, testing of electronic systems, Electro-Magnetic Compatibility (EMC) enhancement, ultrasonic non-destructive testing. This paper considers the synthesis of…
An analysis of inclusive quasielastic electron scattering is presented using different descriptions of the final state interactions within the framework of the relativistic impulse approximation. The relativistic Green's function approach…
Accurate predictions of inclusive scattering cross sections in the linear response regime require efficient and controllable methods to calculate the spectral density in a strongly-correlated many-body system. In this work we reformulate…