Related papers: Density-functional perturbation theory for one-dim…
In this paper, we present an exact formula for the phonon linewidths involving only dressed electron-phonon couplings and ensuring the positivity property. The formula is designed to account for both nonadiabatic and correlation effects,…
The properties of the electron-phonon interaction in the presence of a sizable electronic repulsion at finite doping are studied by investigating the metallic phase of the Hubbard-Holstein model with Dynamical Mean Field Theory. Analyzing…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
We present a novel form of relativistic quantum mechanics and demonstrate how to solve it using a recently derived unitary perturbation theory, within partial wave analysis. The theory is tested on a relativistic problem, with two spinless,…
Understanding the interplay between many-body phenomena and non-equilibrium in systems with entangled spin and orbital degrees of freedom is a central objective in nano-electronics. We demonstrate that the combination of Coulomb…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
The modification of acoustic phonons in semiconductor nanostructures embedded in a host crystal is investigated including corrections due to strain within continuum elasticity theory. Effective elastic constants are calculated employing…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
Density Functional Theory (DFT) calculations not only allow to predict the vibrational and optical properties of solids but also to understand and disentangle the mechanisms playing a key role in the generation of coherent optical phonons.…
The connection of electrical leads to wire-like molecules is a logical step in the development of molecular electronics, but also allows studies of fundamental physics. For example, metallic carbon nanotubes are quantum wires that have been…
Electron-phonon interactions play a key role in many branches of solid-state physics. Here, our focus is on the transport properties of one-dimensional systems, and we apply efficient real-time matrix-product state methods to compute the…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
Transport in suspended metallic single wall carbon nanotubes in the presence of strong electron-electron interaction is investigated. We consider a tube of finite length and discuss the effects of the coupling of the electrons to the…
We apply weak-coupling perturbation theory and strong-coupling perturbation theory to the Holstein molecular crystal model in order to elucidate the effects of anisotropy on polaron properties in D dimensions. The ground state energy is…
Condensed-matter emitters offer enriched cavity quantum electrodynamical effects due to the coupling to external degrees of freedom. In the case of carbon nanotubes a very peculiar coupling between localized excitons and the one-dimensional…
Nanostructured plasmonic metal systems are known to enhance greatly variety of radiative and nonradiative optical processes, both linear and nonlinear, which are due to the interaction of an electron in a molecule or semiconductor with the…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quantity is the first-order reduced density matrix (1-RDM). In…
We investigate three dimensional anharmonic phonons in tetrahedral symmetry and superconductivity mediated by these phonons. Three dimensional anharmonic phonon spectra are calculated directly by solving Schr\"odinger equation and the…
Long-range effective methods are ubiquitous in physics and in quantum theory, in particular. Furthermore, the reliability of such methods is higher when the nature of short-ranged interactions need not be modeled explicitly. This may be…