Related papers: Self-consistent Spectral Function for Non-Degenera…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
The Wang-Teter-like nonlocal kinetic energy density functional (KEDF) in the framework of orbital-free density functional theory, while successful in some bulk systems, exhibits a critical Blanc-Cances instability [J. Chem. Phys. 122,…
A careful functional treatment of quantum scattering is given using Schwinger's dynamical principle which involves a functional differentiation operation applied to a generating functional written in closed form. For long range…
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 stochastic cumulant GW method is presented, allowing us to map the evolution of photoemission spectra, quasiparticle energies, lifetimes and emergence of collective excitations from molecules to bulk-like systems with up to thousands of…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
The spectral function for finite nuclei is computed within the framework of the Local Density Approximation, starting from nuclear matter spectral functions obtained with a realistic nucleon-nucleon interaction. The spectral function is…
We solve the Dyson equation for atoms and diatomic molecules within the GW approximation, in order to elucidate the effects of self-consistency on the total energies and ionization potentials. We find GW to produce accurate energy…
We present results of molecular dynamics simulations of the electron system on the surface of liquid helium. The simulations are done for 1600 electrons with periodic boundary conditions. Electron scattering by capillary waves and phonons…
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…
We present the method of the self-consistent calculation of thermodynamical and correlation functions. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…
We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by…
The self-consistent GW{\Gamma} method satisfies the Ward-Takahashi identity (i.e., the gauge invariance or the local charge continuity) for arbitrary energy ($\omega$) and momentum ($\bf q$) transfers. Its self-consistent first-principles…
We describe a new implementation of the quasiparticle random phase approximation (QRPA) in axially-symmetric deformed nuclei with Skyrme and volume-pairing energy-density functionals. After using a variety of tests to demonstrate the…
We present the explicit expressions for the (regularized) terms in the large-epsilon asymptotic series of in particular the self-energy operator pertaining to arbitrary systems of interacting spin-s fermions in d spatial dimensions and…
We present a novel analytical method for calculating the spectral function and the density of states in speckle potentials, valid in the semiclassical regime. Our approach relies on stationary phase approximations, allowing us to describe…
We address an issue of how to accurately include the self energy effect of the screened electron-electron Coulomb interaction in the phonon-mediated superconductors from first principles. In the Eliashberg theory for superconductors, self…
The idealized theory of quantum vacuum energy density is a beautiful application of the spectral theory of differential operators with boundary conditions, but its conclusions are physically unacceptable. A more plausible model of a…
Based on previous works, analytical calculational procedures for dealing with the strongly interacting fermions ground state are further developed through a medium dependent potential in terms of the Bethe-Peierls contact interaction model.…