Related papers: Accelerating the calculation of electron-phonon co…
The electron-phonon coupling of a theoretically devised carbon phase made by assembling the smallest fullerenes C$_{20}$ is calculated from first principles. The structure consists of C$_{20}$ cages in an {\it fcc} lattice interlinked by…
We study experimentally the Raman response of the undoped high-Tc parent compound $YBa_2Cu_3O_6$, and give a unified theory of the two-magnon Raman peak and optical conductivity based on the Hubbard-Holstein model with electron-phonon…
A simple, yet accurate solution of the electron-phonon coupling problem in C_{60} is presented. The basic idea behind it is to be found in the parametrization of the ground state electronic density of the system calculated making use of…
The origin of superconductivity in twisted bilayer graphene -- whether phonon-driven or electron-driven -- remains unresolved, in part due to the absence of a quantitative and efficient model for electron-phonon coupling (EPC). In this…
We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to…
A description of electron-phonon coupling at a defect or impurity is essential to characterizing and harnessing its functionality for a particular application. Electron-phonon coupling limits the amount of useful light produced by a…
Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…
A new, iterative algorithm is presented to calculate the Embedded Element Pattern (EEP) tranformation from a set of patterns computed for a uniform antenna port loading (scaled identinty matrix) to a set of those computed for a non-uniform…
The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier functions for computing electron-phonon couplings and related…
Simulations of exciton and charge hopping in amorphous organic materials involve numerous physical parameters. Each of these parameters must be computed from costly ab initio calculations before the simulation can commence, resulting in a…
The polaron features due to electron-phonon interactions with different coupling ranges are investigated by adopting a variational approach. The ground-state energy, the spectral weight, the average kinetic energy, the mean number of…
A method is developed to consider the particle-phonon coupling (PC) effects in the calculation of the odd-even double mass differences (DMD) in semi-magic nuclei starting from the free $NN$-potential. The PC correction $\delta \Sigma^{\rm…
The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting-point is a determinant wavefunction formed with natural orbitals obtained from a new…
While a predictive theory for unconventional superconductivity in Fe-based superconductors remains elusive, an extensively debated aspect is the interaction between phonons and strongly correlated electrons, and its potential role in the…
This article presents a systematic theoretical enquiry concerning the conceptual foundations and the nature of phonon-mediated electron-electron interactions. Starting from the fundamental many-body Hamiltonian, we propose a simple scheme…
Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena.…
We present a strategy combining machine learning and first-principles calculations to achieve highly accurate nuclear quadrupolar coupling constant predictions. Our approach employs two distinct machine-learning frameworks: a…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
The electric field gradients (EFGs) at the (non-spherical) nucleus contribute to atomic and molecular hyperfine structure and govern Nuclear Quadrupole Resonance (NQR) and M\"ossbauer spectra. EFGs provide a highly sensitive probe of local…