Related papers: Accelerating the calculation of electron-phonon co…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
We study the problem of the phonon-induced electron-electron interaction in a solid. Starting with a Hamiltonian that contains an electron-phonon interaction, we perform a similarity renormalization transformation to calculate an effective…
We describe an approach for calculations of phonon contributions to the electron spectral function, including both quasiparticle properties and satellites. The method is based on a cumulant expansion for the retarded one-electron Green's…
The computation of tunes and matched beam distributions are essential steps in the analysis of circular accelerators. If certain symmetries - like midplane symmetrie - are present, then it is possible to treat the betatron motion in the…
We compute electron-phonon coupling (EPC) of selected phonon modes in graphene and graphite using various ab-initio methods. The inclusion of non-local exchange-correlation effects within the GW approach strongly renormalizes the square EPC…
Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…
We present a medium-dependent quantum optics approach to describe the influence of electron-acoustic phonon coupling on the emission spectra of a strongly coupled quantum-dot cavity system. Using a canonical Hamiltonian for light…
Interactions between electrons and phonons play a crucial role in quantum materials. Yet, there is no universal method that would simultaneously accurately account for strong electron-phonon interactions and electronic correlations. By…
Using a controlled analytic treatment, we derive a model that generically describes cooperative strong electron-phonon interaction (EPI) in one-band and two-band Jahn-Teller (JT) systems. The model involves a {\em next-nearest-neighbor}…
The electron structure function method is applied to calculate model-independent radiative corrections to an asymmetry of electron-proton scattering. The representations for both spin-independent and spin-dependent parts of the…
Various mechanisms have been put forward for cuprate superconductivity, which fit largely into two camps: spin-fluctuation and electron-phonon (el-ph) mechanisms. However, in spite of a large effort, electron-phonon interactions are not…
ZrSiS, an intriguing candidate of topological nodal line semimetals, was discovered to have exotic surface floating two-dimensional (2D) electrons [Phys. Rev. X 7, 041073 (2017)], which are likely to interact with surface phonons. Here, we…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
Accurate prediction of compound-protein interactions (CPI) remains a cornerstone challenge in computational drug discovery. While existing sequence-based approaches leverage molecular fingerprints or graph representations, they critically…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
To investigate the possibility whether electron-phonon coupling can enhance orbital fluctuations in iron-based superconductors, we develop an ab initio method to construct the effective low-energy models including the phonon-related terms.…
The theory of Raman scattering by the electron--phonon coupled system in metals and heavily doped semiconductors is developed taking into account the Coulomb screening and the electron--phonon deformation interaction. The Boltzmann equation…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
Acting as a highly nonlinear response to the strong laser field, high harmonic generation (HHG) naturally contains the fingerprints of atomic and electronic properties of materials. Electronic properties of a solid such as band structure…