Related papers: Green's function coupled cluster formulations util…
We present an efficient implementation of coupled-cluster Green's function (CCGF) method for simulating photoemission spectra of periodic systems. We formulate the periodic CCGF approach with Brillouin zone sampling in Gaussian basis at the…
We apply the coupled cluster method (CCM) in order to study the ground-state properties of the (unfrustrated) square-lattice and (frustrated) triangular-lattice spin-half Heisenberg antiferromagnets in the presence of external magnetic…
In this paper, we present a quantum computational method to calculate the many-body Green's function matrix in a spin orbital basis. We apply our approach to finite-sized fermionic Hubbard models and related impurity models within Dynamical…
We present a brief pedagogical review of theoretical Green's function methods applicable to open quantum systems out of equilibrium in general, and single molecule junctions in particular. We briefly describe experimental advances in…
We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
The Hubbard model is implemented in real-space Green's function calculations of x-ray spectra using an effective self-energy adapted from the LSDA+U method of Anisimov et al. This self-energy consists of an energy-dependent many-pole…
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.…
The Green's function~(GF) of two localized magnetic moments embedded in the electron gas is calculated exactly. The electrons are treated in the effective mass approximation and the magnetic moments are coupled with electrons by a…
We report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality using the selected configuration interaction method known as…
Real-time nonequilibrium Green functions (NEGF) have been very successful to simulate the dynamics of correlated many-particle systems far from equilibrium. However, NEGF simulations are computationally expensive since the effort scales…
Mathematical analysis of the Anderson localization has been facilitated by the use of suitable fractional moments of the Green function. Related methods permit now a readily accessible derivation of a number of physical manifestations of…
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic…
In this work we describe the rank-reduced variant of the equation-of-motion coupled cluster theory with complete inclusion of single, double, and triple excitations. The advantage of the proposed formalism in comparison with the canonical…
We discuss recent \emph{ab initio} calculations based on self-consistent Green's function theory. It is found that a simple extension of the formalism to account for two-nucleon scattering outside the model space allows to calculate…
We review the Bethe-Salpeter equation (BSE) approach to the calculation of electronic excitation energies of molecular systems. We recall the general Green's function many-theory formalism and give the working equations of the BSE approach…
We study the application of various forms of the coupled cluster method to systems with paired fermions. The novel element of the analysis is the study of the breaking and eventual restoration of particle number in the CCM variants. We…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
We have investigated the efficacy of two recently proposed variations of the pair-natural-orbital approach to reducing the scaling of coupled cluster property calculations. In particular, we have extended our implementations of the PNO++…
The basic mathematical properties of Green's functions used in statistical mechanics as well as the equations defining these functions and the techniques of solving these equations are reviewed. An approach is presented called the…