Related papers: Density-functional perturbation theory for one-dim…
Realizing quantum mechanical behavior in micro- and nanomechanical resonators has attracted continuous research effort. One of the ways for observing quantum nature of mechanical objects is via the mechanism of phonon blockade. Here, we…
We investigate how two-particle interactions affect the electronic transport through meso- and nanoscopic systems of two different types: quantum dots with local Coulomb correlations and quasi one-dimensional quantum wires of interacting…
Optimized light-matter coupling in semiconductor nanostructures is a key to understand their optical properties and can be enabled by advanced fabrication techniques. Using in-situ electron beam lithography combined with a low-temperature…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
The conductance through a molecular device including electron-electron and electron-phonon interactions is calculated using the Numerical Renormalization Group method. At low temperatures and weak electron-phonon coupling the properties of…
We study acoustic-phonon-induced relaxation of charge excitations in single and tunnel-coupled quantum dots containing few confined interacting electrons. The Full Configuration Interaction approach is used to account for the…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
Phonons are universal language for solid state theory. Effective phonon theory (self-consistent harmonic approximation) have been extensively used to access the weakly nonlinear effect in solid materials, which are standard content in…
We show that a model of interacting electrons in one dimension is able to explain the order of magnitude as well as the temperature dependence of the critical supercurrents recently measured in nanotube samples placed between…
We present an expression for the shot noise power spectral density in quasi-one dimensional conductors electrostatically controlled by a gate electrode, that includes the effects of Coulomb interaction and of Pauli exclusion among charge…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
The electron-phonon interaction corresponding to the Holstein model (with Coulomb repulsion) is simulated in infinite dimensions using a novel quantum Monte Carlo algorithm. The thermodynamic phase diagram includes commensurate…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
Experiments on quasi-one-dimensional systems such as quantum wires and metallic chains on surfaces suggest the existence of electron-electron interactions of substantial range and hence physics beyond the Hubbard model. We therefore…
At reduced dimensionality, Coulomb interactions play a crucial role in determining device properties. While such interactions within the same carbon nanotube have been shown to have unexpected properties, device integration and…
The phenomena of pronounced electron-electron and electron-phonon interactions in one-dimensional (1D) systems are ubiquitous, which are well described by frameworks of Luttinger liquid, Peierls instability and concomitant charge density…