Related papers: Density-functional perturbation theory for one-dim…
The electron-phonon interaction plays a crucial role in many fields of physics and chemistry. Nevertheless, its actual calculation by means of modern many-body perturbation theory is weakened by the use of model Hamiltonians that are based…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
We formulate and study the effective low-energy quantum theory of interacting long-wavelength acoustic phonons in carbon nanotubes within the framework of continuum elasticity theory. A general and analytical derivation of all three- and…
An accurate and consistent theory of phonons in metals requires that all long-range Coulomb interactions between charged particles (electrons and ions) be treated on equal footing. So far, all attempts to deal with this non-perturbative…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
The coupling between electrons and phonons is at the heart of many fundamental phenomena in physics. In nature, this coupling is generally predetermined for both, molecules and solids. Tremendous advances have been made in controlling…
We use the functional integral technique of Edwards and Lenard to solve the statistical mechanics of a one dimensional Coulomb gas with boundary interactions leading to surface charging. The theory examined is a one dimensional model for a…
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 unique property of Coulomb interaction in strict one-dimensional (1D) system is revealed that the Coulomb repulsion energy of paired electrons is divergent. As consequences, electrons in 1D system can not doubly occupy the same spatial…
We present a reciprocal space technique for the calculation of the Coulomb integral in two dimensions in systems with reduced periodicity, i.e., finite systems, or systems that are periodic only in one dimension. The technique consists in…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
Electron and phonon correlations in systems of one-dimensional electrons coupled to phonons are studied at low temperatures by emphasizing on the effect of electron-phonon backward scattering. It is found that the $2k_F$-wave components of…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions, extending previous works for finite systems. The proposed…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of quantized dislocation, namely a "dislon". In contrast to previous work on dislons…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…