Related papers: Evaluating First-Principles Electron-Phonon Coupli…
We formulate a parity-mixed coupled-cluster (PM-CC) approach for high-precision calculations of parity non-conserving amplitudes in mono-valent atoms. Compared to the conventional formalism which uses parity-proper (PP) one-electron…
Electron-phonon (e-ph) interactions are usually treated in the lowest order of perturbation theory. Here we derive next-to-leading order e-ph interactions, and compute from first principles the associated two-phonon e-ph scattering rates.…
To understand the essential properties of Dirac crystals, such as their thermal conductivity, we require models that consider the interaction between Dirac electrons and dispersive acoustic phonons. The exceptionally high thermal…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
We propose an electron-phonon parameterization which reliably reproduces the geometry and harmonic frequencies of a real system. With respect to standard electron-phonon models, it adds a "double-counting" correction, which takes into…
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO$_3$ single crystals, we calculate the electron-phonon coupling strength, $\lambda$, of doped KTaO$_3$ along the…
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 present an algorithm that extends existing quantum algorithms for simulating fermion systems in quantum chemistry and condensed matter physics to include bosons in general and phonons in particular. We introduce a qubit representation…
Due to their well-suited optoelectronic properties, metal halide perovskites are emerging semiconductor materials with potential applications in solar cells, detectors, and light-emitting diodes. Beyond the traditional 3D perovskites,…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
Polar optical phonons are studied in the framework of the dielectric continuum approach for a prototypical quantum-dot/quantum-well (QD/QW) heterostructure, including the derivation of the electron-phonon interaction Hamiltonian and a…
We use both a perturbative Green's function analysis and standard perturbative quantum mechanics to calculate the decrease in energy and the effective mass for an electron interacting with acoustic phonons. The interaction is between the…
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…
Electron-phonon coupling often dominates the electron spectral functions and carrier transport properties. However, studies of this effect in real materials have largely relied on perturbative one-shot methods due to the lack of a…
Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their…
We investigate the interplay between the electron-electron and the electron-phonon interaction in the Hubbard-Holstein model. We implement the flow-equation method to investigate within this model the effect of correlation on the…
Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
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…
This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…