Related papers: EPW: A program for calculating the electron-phonon…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
The origin of the charge density wave (CDW) in transition metal dichalcognides has been in hot debate and no conclusive agreement has been reached. Here, we propose an ab-initio framework for an accurate description of both Fermi surface…
In this paper the salient features of the Plane Wave Expansion (PWE) method and the mixed variational technique are combined for the fast eigenvalue computations of arbitrarily complex phononic unit cells. This is done by expanding 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.…
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…
Explicit-electron force fields introduce electrons or electron pairs as semi-classical particles in force fields or empirical potentials, which are suitable for molecular dynamics simulations. Even though semi-classical electrons are a…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
Collective quantum phenomena, such as the excitation of composite fermions1, spin waves2, and exciton condensation3,4, can emerge in strongly correlated systems like the fractional quantum Hall states5, spin liquids6, or excitonic…
We investigate the microscopic mechanisms of the charge-density-wave (CDW) formation in a monolayer TiSe$_2$ using a realistic multiorbital $d$-$p$ model with electron-phonon coupling and intersite Coulomb (excitonic) interactions. First,…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…
High-resolution electron energy loss spectroscopy measurements have been carried out on an optimally doped cuprate Bi2Sr2CaCu2O8+{\delta}. The momentum-dependent linewidth and the dispersion of an A1 optical phonon are obtained. Based on…
Following the work in graphene, we report a first-principles study of electron-phonon coupling (EPC) in low-buckled (LB) monolayer silicene and germanene. Despite of the similar honeycomb atomic arrangement and linear band dispersion, the…
We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpolate the electron-phonon matrix elements, with the advantage…
We analyze theoretically the effects of electron-phonon interaction in the dynamics of an electron that can be trapped to a localized state and detrapped to an extended band state of a small quantum dot (QD) using a simple model system. In…
Electron-phonon coupling is at the origin of conventional superconductivity, enabling the pairing of electrons into Cooper pairs. The electron-phonon matrix elements depend on the electronic eigenstates and, in the standard linear…
Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density $n_U(\mathbf{r})$, a conditional probability density depending parametrically on the phonon normal mode…
Signal decomposition is an effective tool to assist the identification of modal information in time-domain signals. Two signal decomposition methods, including the empirical wavelet transform (EWT) and Fourier decomposition method (FDM),…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
The appearance of certain spectral features in one-dimensional (1D) cuprate materials has been attributed to a strong, extended attractive coupling between electrons. Here, using time-dependent density matrix renormalization group methods…
We introduce a maximally-localized Wannier function representation of Bloch excitons, two-particle correlated electron-hole excitations, in crystalline solids, where the excitons are maximally-localized with respect to an average…