相关论文: Electron-phonon coupling from GW perturbation theo…

The interplay of electron-phonon (el-ph) and electron-electron (el-el) interactions in epitaxial graphene is studied by directly probing its electronic structure. We found a strong coupling of electrons to the soft part of the A1g phonon…

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 present a novel method that appropriately handles both dynamical and static electron correlation in a balanced manner, using a perturbation theory on a spin-extended Hartree-Fock (EHF) wave function reference. While EHF is a suitable…

The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…

An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…

On flat bands of the magic-angle twisted bilayer graphene, exotic correlation physics unfolds. Phonons, through mediating an effective electron-electron interaction, can play a crucial role in selecting various electronic phases. In this…

The coupling between electrons and phonons plays important roles in physics, chemistry and biology. However, the accurate calculation of the electron-phonon coupling constants is computationally expensive as it involves solving the…

To investigate the possibility whether electron-phonon coupling can enhance orbital fluctuations in iron-based superconductors, we develop an ab initio method to construct the effective low-energy models including the phonon-related terms.…

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…

The electron-phonon (e-ph) interaction remains of great interest in condensed matter physics and plays a vital role in realizing superconductors, charge-density-waves (CDW), and polarons. We study the two-dimensional Holstein model for e-ph…

We consider electron-phonon (\textit{e-ph}) energy loss rate in 3D and 2D multi-component electron systems in semiconductors. We allow general asymmetry in the \textit{e-ph} coupling constants (matrix elements), i.e., we allow that 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…

We develop a unified algebraic and effective field theory (EFT) formulation for non--Riemannian extensions of General Relativity with an independent connection. For metric--affine $f(R,Q)$ gravity we show that the connection equations admit…

First-principles calculations can accurately describe electron-phonon (e-ph) interactions and electronic transport in a wide range of materials, but are currently limited to unit cells with up to $\sim$100 atoms due to computational cost.…

Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…

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…

First principles calculations based on many-electron perturbation theory methods, such as the \textit{ab initio} GW and GW plus Bethe-Salpeter equation (GW-BSE) approach, are reliable ways to predict quasiparticle and optical properties of…

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…

Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the…

The dynamics of coherent electron-phonon (el-ph) states is investigated for a suspended nanostructure. Exact quantum dynamics calculations reveal that electron and phonons (comprising a thermal bath) couple quantum mechanically to perform…