Related papers: Evaluating First-Principles Electron-Phonon Coupli…
Excitonic couplings between (bacterio)chlorophyll molecules are necessary for simulating energy transport in photosynthetic complexes. Many techniques for calculating the couplings are in use, from the simple (but inaccurate) point-dipole…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
The standard Hamiltonian of a coupled electron-phonon system is based on second-order perturbation theory. The EPI contribution in the standard Hamiltonian consists of two terms, the EPI contribution to the band-structure energy and the…
We present a workflow that iteratively combines \textit{ab-initio} calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stability and instability from imaginary phonon modes, the latter…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
Using the example of a proton adsorption process, we analyze and compare two prominent modelling approaches in computational electrochemistry at metallic electrodes - electronically canonical, constant-charge and electronically…
Chiral phonons offer a route to transfer angular momentum without relying on magnetic order, but their electronic response in metals remains poorly understood from perspectives beyond spin-based scenarios. Using first-principles…
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, based on electronic transport. The method is applied to…
Electron--phonon (e--ph) coupling governs electrical resistivity, hot-carrier cooling, and critically, thermal transport in solids. Recent first-principles advances now predict e--ph limited thermal conductivity from d-band metals and…
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…
The possibility of superconducting pairing of electrons in doped graphene due to in-plane and out-of-plane phonons is studied. Quadratic coupling of electrons with out-of-plane phonons is considered in details, taking into account both…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
Coupling between electrons and phonons (lattice vibrations) drives the formation of the electron pairs responsible for conventional superconductivity. The lack of direct evidence for electron-phonon coupling in the electron dynamics of the…
Electronic circular dichroism (ECD) spectroscopy captures the chiroptical response of molecules, enabling absolute configuration assignment that is vital for enantioselective synthesis and drug design. The practical use of ECD spectra in…
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…
Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree-Fock and density functional…
Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that broken-pair states have been appropriately accounted for by,…
The main quasi-particle characteristics of the one-dimensional polaron are estimated within and beyond the most general Gaussian approximation at arbitrary electron-phonon coupling. We have derived explicitly the ground-state energy and the…
Pattern matching between target electron backscatter patterns (EBSPs) and dynamically simulated EBSPs was used to determine the pattern centre (PC) and crystal orientation, using a global optimisation algorithm. Systematic analysis of error…
We assess the accuracy of the cumulant expansion (CE) method, combined with the independent-particle approximation (IPA), for calculating charge mobility in electron-phonon systems. As representative testbeds, we consider the Peierls and…