Related papers: Ab initio downfolding for electron-phonon coupled …
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…
Strain-regulated ferroelectric (FE) materials have long attracted significant attention due to their diverse applications. While soft-phonon theory and the (pseudo) Jahn-Teller effect have achieved considerable success in providing…
The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…
We compute electron-phonon coupling (EPC) of selected phonon modes in graphene and graphite using various ab-initio methods. The inclusion of non-local exchange-correlation effects within the GW approach strongly renormalizes the square EPC…
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…
We study the half-breathing phonon in the three-band model of a high temperature superconductor, allowing for vibrations of atoms and resulting changes of hopping parameters. Two different approaches are compared. From the three-band model…
The recent experimental discoveries about excitation energy transfer (EET) in light harvesting antenna (LHA) attract a lot of interest. As an open non-equilibrium quantum system, the EET demands more rigorous theoretical framework to…
It is shown on the basis of the multiplicative renormalization-group method of two-loop order that the low-energy effective Hamiltonian of a strongly coupled local electron-phonon system is mapped to the two-channel Kondo model. A phonon is…
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…
The electron temperature dependent electron density of states, Fermi-Dirac distribution, and electron-phonon spectral function are computed as prerequisites before achieving effective electron-phonon coupling factor. The obtained coupling…
The transition probability for a one dimensional tunneling electron coupled to acoustical phonons is calculated, with the Feynman path-integral method for zero temperature. We considered a realistic electron phonon interaction (deformation…
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the transition-metal-dichalcogenide…
An asymptotically exact result is obtained for the renormalized phonon energy as a function of the on-site Coulomb repulsion $U_{ee}$ in the half-filled Hubbard-Holstein model in the strong-coupling region at zero temperature. The result is…
Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
A time-dependent inelastic electron transport theory for strong electron-phonon interaction is established via the equations of motion method combined with the small polaron transformation. In this work, the dissipation via electron-phonon…