Related papers: Accelerating the calculation of electron-phonon co…
Electron-phonon coupling, being one of the most important parameters governing the material evolution after ultrafast energy deposition, yet remains the most unexplored one. In this work, we applied the dynamical coupling approach to…
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly improve the efficiency of density functional…
The matrix elements of the deformation potential of C$_{70}$ are calculated by means of a simple, yet accurate solution of the electron-phonon coupling problem in fullerenes, based on a parametrization of the ground state electronic density…
Structural phase transitions are accompanied by a movement of one nucleus (or a few) in the crystallographic unit cell. If the nucleus movement is continuous, a second order phase transition without latent heat results, whereas an abrupt…
We calculate the lattice phonons and the electron-phonon coupling of the organic superconductor \kappa-(BEDT-TTF)_2 I_3, reproducing all available experimental data connected to phonon dynamics. Low-frequency intra-molecular vibrations are…
Understanding of the energy exchange between electrons and phonons in metals is important for micro- and nano-manufacturing and system design. The electron-phonon (e-ph) coupling constant is to describe such exchange strength, yet its…
We propose a fully $ \textit{ab initio} $ approach to predicting thermal attenuation in elastic helium atom scattering amplitudes, validated through strong agreement with experiments on Nb(100) and (3$\times$1)-O/Nb(100) surfaces. Our…
We evaluate all the electron-phonon couplings derived from the one-body electronic interactions, in both the adiabatic and extreme non-adiabatic limit, for a dimer with a non-degenerate orbital built from atomic wave functions of Gaussian…
Simulating quantum systems is believed to be one of the first applications for which quantum computers may demonstrate a useful advantage. For many problems in physics, we are interested in studying the evolution of the electron-phonon…
We present a straightforward and computationally cheap method to obtain the phonon-assisted photocurrent in large-scale devices from first-principles transport calculations. The photocurrent is calculated using nonequilibrium Green's…
The problem of calculating the electron-positively charged particle correlation energy poses a challenge in the field of quantum chemistry beyond the adiabatic approximation. In this study, a toy model called Exotic Harmonium is developed…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
We show how to adapt the quasi-Newton method to the electronic-structure calculations using systematic basis sets. Our implementation requires less iterations than the conjugate gradient method, while the computational cost per iteration is…
The eigenvalue of a Hamiltonian, $\mathcal{H}$, can be estimated through the phase estimation algorithm given the matrix exponential of the Hamiltonian, $exp(-i\mathcal{H})$. The difficulty of this exponentiation impedes the applications of…
Circularly polarized phonons, characterized by nonzero angular momenta and magnetic moments, have attracted extensive attention. However, a long-standing critical issue in this field is the lack of an approach to accurately calculate phonon…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
Molecular and lattice vibrations are able to couple to the spin of electrons and lead to their relaxation and decoherence. Ab initio simulations have played a fundamental role in shaping our understanding of this process but further…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…