Related papers: Cheers: a linear-scaling KBE+GKBA code
The real-time contour formalism for Green's functions provides time-dependent information of quantum many-body systems. In practice, the long-time simulation of systems with a wide range of energy scales is challenging due to both the…
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
Statistical mechanics is founded on the assumption that a system can reach thermal equilibrium, regardless of the starting state. Interactions between particles facilitate thermalization, but, can interacting systems always equilibrate…
A general formula for the orbital magnetic moment of interacting electrons in solids is derived using the many-electron Green function method. The formula factorizes into two parts, a part that contains the information about the…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
Ab initio quantum chemistry calculations for systems with large active spaces are notoriously difficult and cannot be successfully tackled by standard methods. In this letter, we generalize a Green's function QM/QM embedding method called…
Quasi-particles described by Green's functions of equilibrium systems exhibit non-Hermitian topological phenomena because of their finite lifetime. This non-Hermitian perspective on equilibrium systems provides new insights into correlated…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
Motivated by recent experimental refinements of stellar reaction rates, we establish a non-perturbative Green's function formalism based on the exact solution of the Dyson equation for sub-barrier proton-nucleus resonant scattering. By…
The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site…
We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…
The x-ray absorption near edge structure (XANES), developed in these last 40 years using synchrotron radiation, is a unique tool probing electronic correlations in complex systems via quantum many body final state effects. Multi electron…
The exact ground state of a strongly interacting quantum many-body system can be obtained by evolving a trial state with finite overlap with the ground state to infinite imaginary time. In this work, we use a newly discovered fourth order…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
A nonequilibrium Green's functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…
Long-lived electronic coherences in various photosynthetic complexes at cryogenic and room temperature have generated vigorous efforts both in theory and experiment to understand their origins and explore their potential role to biological…
Nonequilibrium Green's functions represent a promising tool for describing central nuclear reactions. Even at the single-particle level, though, the Green's functions contain more information that computers may handle in the foreseeable…