Related papers: Fast, efficient, and accurate dielectric screening…
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…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
We introduce an active-space embedding framework for core-level spectroscopies that connects localized atomic multiplets to continuum resonances within a plane-wave DFT/PAW description. The approach is complementary to widely used…
Electron motion on the (sub-)femtosecond time scale constitutes the fastest response in many natural phenomena such as light-induced phase transitions and chemical reactions. Whereas static electron densities in single molecules can be…
Diagrammatic perturbation theory is a powerful tool for the investigation of interacting many-body systems, the self-energy operator $\Sigma$ encoding all the variety of scattering processes. In the simplest scenario of correlated electrons…
We discuss different methods of calculation of the screened Coulomb interaction $U$ in transition metals and compare the constraint local-density approximation (LDA) with the GW approach. We clarify that they offer complementary methods of…
We explore the sensitivity of several core-level spectroscopic methods to the underlying atomistic structure by using the water molecule as our test system. We first define a metric that measures the magnitude of spectral change as a…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…
Corrections to elastic moduli, including the effective shear modulus, of a solid neutron star crust due to electron screening are calculated. At any given mass density, the crust is modelled as a body-centred cubic Coulomb crystal of fully…
We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response…
A simple approximate expression in real and reciprocal spaces is given for the static exchange-correlation kernel of a uniform electron gas interacting with the long-range part only of the Coulomb interaction. This expression interpolates…
Interesting electrical polarity in nanoclusters usually requires the polarizability to exceed the value R^3 of the classical sphere of radius R. We clarify how this occurs naturally in single electron quantum systems, and relate it to the…
Coulomb interaction and its screening play an important role in many physical phenomena of materials ranging from optical properties to many-body effects including superconductivity. Here, we report on a systematic study of dielectric…
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…
Dielectrically confined Coulomb systems are widely employed in molecular dynamics (MD) simulations. Despite extensive efforts in developing efficient and accurate algorithms for these systems, rigorous and accurate error estimates, which…
Achieving high-precision measurements on near-term quantum devices is critical for advancing quantum computing applications. Quantum computers suffer from high readout errors, making quantum simulations with high accuracy requirements…
Two state-of-the-art computational approaches: quantum Monte Carlo (QMC), based on accurate total energies, and GW with exciton effects (GW-BSE), based on perturbation theory are employed to calculate ionization potentials, electron…
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…
We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…