Related papers: Towards ab initio self-energy embedding theory in …
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…
Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature…
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular…
We apply tensor hypercontraction (THC) to reduce the computational scaling of expensive fully self-consistent Green's function methods. We present an efficient MPI-parallel algorithm and its implementation for evaluating the correlated…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
We present a massively parallel algorithm for calculating the self-energy in self-consistent finite temperature perturbation theory for lattice models. The algorithm uses analytic functions with appropriate asymptotic high frequency…
A self-consistent projection operator method for single-particle excitations is developed. It describes the nonlocal correlations on the basis of a projection technique to the retarded Green function and the off-diagonal effective medium.…
The second-order Matsubara Green's function method (GF2) is a robust temperature dependent quantum chemistry approach, extending beyond the random-phase approximation. However, till now the scope of GF2 applications was quite limited as…
In recent experiments, electromagnetically induced transparency (EIT) were observed with giant atoms, but nothing unconventional were found from the transmission spectra. In this letter, we show that unconventional EIT does exist in giant…
Gain in current-driven semiconductor heterostructure devices is calculated within the theory of nonequilibrium Green functions. In order to treat the nonequilibrium distribution self-consistently the full two-time structure of the theory is…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
Spectral Embedding (SE) has often been used to map data points from non-linear manifolds to linear subspaces for the purpose of classification and clustering. Despite significant advantages, the subspace structure of data in the original…
We present two approaches for describing chemical reactions taking place in fluid phase. The first method mirrors the usual derivation of the hydrodynamic equations of motion by relating conserved---or to account for chemical reactions,…
Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…
We derive the density of states and $2$- and $4$-point functions of embedded ensembles for both fermions and bosons in the double-scaled limit. It is shown the models are equivalent to the double-scaled Sachdev-Ye-Kitaev model, expanding…
Long-range correlations, which are partially responsible for the observed fragmentation and depletion of low-lying single-particle strength, are studied in the Green's function formalism. The self-energy is expanded up to second order in…
We study correlation effects on the transport through a quantum dot superlattice using a two-dimensional Hubbard model connected to two noninteracting leads. To calculate the zero-temperature conductance away from half-filling, we have used…
In this paper, we show how the two-particle Green function (2PGF) can be obtained within the framework of the Dual Fermion approach. This facilitates the calculation of the susceptibility in strongly correlated systems where long-ranged…
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…
Polaritonic chemistry relies on the strong light-matter interaction phenomena for altering the chemical reaction rates inside optical cavities. To explain and to understand these processes, the development of reliable theoretical models is…