Related papers: Connection between $GW$ and Extended Coupled Clust…
We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function $GW$ formalism. Molecules described at the $GW$ level are embedded into the…
We present a detailed derivation and discussion of cavity Born-Oppenheimer coupled cluster (CBO-CC) theory and address cavity-modified electron correlation in the vibrational strong coupling regime. Methodologically, we combine the recently…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
We apply the renormalized singles with correlation (RSc) Green's function in the $GW$ approximation to calculate accurate quasiparticle (QP) energies and orbitals. The RSc Green's function includes all orders of singles contributions from…
The connections between the Random Phase Approximation (RPA) and Many-Body Perturbation Theory (MBPT) and its all order generalisation, the Coupled- Cluster Theory (CCT) have been explored. Explicit expressions have been derived for the…
The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged…
We generalize the family of approximate momentum average methods to formulate a numerically exact, convergent hierarchy of equations whose solution provides an efficient algorithm to compute the Green's function of a particle dressed by…
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.…
We derive the coupled-cluster doubles (CCD) amplitude equations by introduction of the particle-hole-time decoupled electronic self-energy. The resulting analysis leads to an expression for the ground state correlation energy that is…
The quantum dynamics of correlated fermionic or bosonic many-body systems following external excitation can be successfully studied using nonequilibrium Green functions (NEGF) or reduced density matrix methods. Approximations are introduced…
We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a…
We explore the combination of the extended dynamical mean field theory (EDMFT) with the GW approximation (GWA); the former sums the local contributions to the self-energies to infinite order in closed form and the latter handles the…
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…
Atomic hydrogen provides a unique test case for computational electronic structure methods, since its electronic excitation energies are known analytically. With only one electron, hydrogen contains no electronic correlation and is…
We study within the many-body Green's function GW and Bethe-Salpeter formalisms the excitation energies of a paradigmatic model dipeptide, focusing on the four lowest-lying local and charge-transfer excitations. Our GW calculations are…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…
The degrees of freedom that confer to strongly correlated systems their many intriguing properties also render them fairly intractable through typical perturbative treatments. For this reason, the mechanisms responsible for these…
Coupled mode theory (CMT) is a powerful framework for decomposing interactions between electromagnetic waves and scattering bodies into resonances and their couplings with power-carrying channels. It has widespread use in few-resonance,…
Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensively investigated for several decades within the…