Related papers: Cumulant Green's function methods for molecules
Coupled cluster Green's function (GFCC) calculation has drawn much attention in the recent years for targeting the molecular and material electronic structure problems from a many body perspective in a systematically improvable way.…
We demonstrate that the effective Hamiltonians obtained with the downfolding procedure based on double unitary coupled cluster (DUCC) ansatz can be used in the context of Greens function coupled cluster (GFCC) formalism to calculate…
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 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…
A computationally efficient Green's function approach is developed to evaluate the optical properties of nanostructures using a GW formalism applied on top of a tight-binding and mean-field Hubbard model. The use of the GW approximation…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
Theoretical descriptions of non equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on truncation of the expansion of the many-body wave function, (ii) compressed representations of…
The treatment of electronic correlations in open-shell systems is among the most challenging problems of condensed matter theory. Current approximations are only partly successful. Ligand field multiplet theory (LFMT) has been widely…
We present an accurate approach to compute X-ray photoelectron spectra based on the $GW$ Green's function method, that overcomes shortcomings of common density functional theory approaches. $GW$ has become a popular tool to compute valence…
We introduce a quantum dot orbital tight-binding non-equilibrium Green's function approach for the simulation of novel solar cell devices where both absorption and conduction are mediated by quantum dot states. By the use of basis states…
We present the Composite Operator Method (COM) as a modern approach to the study of strongly correlated electronic systems, based on the equation of motion and Green's function method. COM uses propagators of composite operators as building…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
Strong coupling of quantum emitters with confined electromagnetic modes of nanophotonic structures may be used to change optical, chemical and transport properties of materials, with significant theoretical effort invested towards a better…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
The Bethe-Salpeter equation (BSE) combined with the Green's function GW method has successfully transformed into a robust computational tool to describe light-matter interactions and excitation spectra for molecules, solids, and materials…
A low-cost approach for stochastically sampling static exchange during TDHF-type propagation is presented. This enables the use of an excellent hybrid DFT starting point for stochastic GW quasiparticle energy calculations. Generalized…
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…
A modified $GW$ approximation to many - body systems is developed. The approximation has the same computational complexity as the traditional $GW$ approach, but uses a different truncation scheme. This scheme neglects high order connected…
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…