Related papers: Time-dependent Density Functional calculation of e…
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
We present an effective elastic theory which {\em quantitatively} describes the stripe phase of the two-dimensional electron gas in high Landau levels ($N\geq2$). The dynamical matrix is obtained with remarkably high precision from the…
In this contribution we determine the exact solution for the ground-state wave function of a two-particle correlated model atom with harmonic interactions. From that wave function, the nonidempotent one-particle reduced density matrix is…
We introduce the transition-density formalism, an efficient and general method for calculating the interaction of external probes with light nuclei. One- and two-body transition densities that encode the nuclear structure of the target are…
We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behaviour of a proton with the Li$_4$ cluster. This technique assumes a classical approximation for the…
We analytically construct the wave function that, for a given initial state, produces a prescribed density for a quantum ring with two non-interacting particles in a singlet state. In this case the initial state is completely determined by…
The effects of thermal diffuse scattering on the transmission and eventual diffraction of highly accelerated electrons are investigated with a method that incorporates the frozen phonon approximation to the exact numerical solution of the…
We apply time-dependent density-functional theory to study many-electron transport in Aharonov-Bohm interferometers in a non-equilibrium situation. The conductance properties in the system are complex and depend on the enclosed magnetic…
We apply the time-dependent current-density functional theory to the study of the relaxation of a closed many-electron system evolving from an non-equilibrium initial state. We show that the self-consistent unitary time evolution generated…
We calculate the energy deposition by very short laser pulses in SiO_2 (alpha-quartz) with a view to establishing systematics for predicting damage and nanoparticle production. The theoretical framework is time-dependent density functional…
A complete and consistent inversion technique is proposed to derive an accurate interaction potential from an effective-range function for a given partial wave in the neutral case. First, the effective-range function is Taylor or Pad\'e…
The simplest density functional theory due to Thomas, Fermi, Dirac and Weizsacker is employed to describe the non-equilibrium thermodynamic evolution of an electron gas. The temperature effect is introduced via the Fermi-Dirac entropy,…
The transition-metal dichalcogenides have attracted a lot of attention as a possible stepping-stone toward atomically thin and flexible field-effect transistors. One key parameter to describe the charge transport is the time between two…
A method to derive the charge current density and its quantum mechanical correlation from the scattering matrix is discussed for quantum scattering systems described by a time-dependent Hamiltonian operator. The current density and charge…
The paper reports on a study of electron-phonon interaction within a limited nanosized region. We invoked the modified Fr\"{o}hlich's Hamiltonian to calculate the electron self-energy, as well as the elastic and inelastic scattering cross…
We provide the first observation of weak localization in high carrier density two-dimensional electron gas in AlInN/GaN heterostructures; at low temperatures and low fields the conductivity increases with increasing magnetic field. Weak…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
We study the statistics of the fluorescence decay rates for single quantum emitters embedded in a scattering medium undergoing a phase transition. Under certain circumstances, the structural properties of the scattering medium explore a…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…