Related papers: EPW: A program for calculating the electron-phonon…
We study the electron-phonon coupling in the C60 fullerene within the first-principles GW approach, focusing on the lowest unoccupied t1u three-fold electronic state which is relevant for the superconducting transition in electron doped…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
In this work, we use neural quantum states (NQS) to describe the high-dimensional wave functions of electron-phonon coupled systems. We demonstrate that NQS can accurately and systematically learn the underlying physics of such problems…
Existing Quantum Monte Carlo studies have investigated the properties of fermions on a Lieb (CuO$_2$) lattice interacting with an on-site, or near-neighbor electron-electron coupling. Attention has focused on the interplay of such…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
Pariser-Parr-Pople (P-P-P) model Hamiltonian has been used extensively over the years to perform calculations of electronic structure and optical properties of $\pi$-conjugated systems successfully. In spite of tremendous successes of…
Despite their fundamental role in determining material properties, detailed momentum-dependent information on the strength of electron-phonon and phonon-phonon coupling (EPC and PPC, respectively) across the entire Brillouin zone (BZ) has…
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 efficiency of optical emitters can be dramatically enhanced by reducing the effective mode volume (the Purcell effect). Here we predict an analogous enhancement for electron-phonon (el-ph) scattering, achieved by compressing the…
A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density- functional theory calculation in a specific geometry after…
We develop a first-principles scheme to calculate adiabatic and non-adiabatic phonon frequencies in the full Brillouin zone. The method relies on the variational properties of a force-constants functional with respect to the first-order…
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection…
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…
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…
We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane wave method (FLAPW), suitable for bulk, film and one-dimensional geometries. The details of the implementation, as…
Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of $\mathbf{k}$ points, which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport…
Dynamical mean-field theory computations of the electron self energy of the Hubbard-Holstein model as a function of electron-phonon and electron-electron interactions are analyzed to gain insight into the dependence of electron-phonon…
In the context of signal detection in the presence of an unknown time-varying channel parameter, receivers based on the Expectation Propagation (EP) framework appear to be very promising. EP is a message-passing algorithm based on factor…
Electron-phonon coupling (EPC) governs lattice dynamics, charge transport, and collective electronic phases in quantum materials. In several families of unconventional superconductors, including transition-metal dichalcogenides and kagome…