Related papers: Density functional theory and non-relativistic pho…
In this paper we present a mathematical analysis of the photoelectric effect for one-electron atoms in the framework of non-relativistic QED. We treat photo-ionization as a scattering process where in the remote past an atom in its ground…
Photodetachment of the outer-most electrons in few- and many-electron atomic systems is studied in the non-relativistic dipole approximation. Such a photodetachment is analyzed for the neutral atoms and positively charged atomic ions. We…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
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…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
In this paper we explain the photoelectric effect in a variant of the standard model of non relativistic quantum electrodynamics, which is in some aspects more closely related to the physical picture, than the one studied in [BKZ]: Now we…
Owing to its numerical simplicity, a two-dimensional two-electron model atom, with each electron moving in one direction, is an ideal system to study non-perturbatively a fully correlated atom exposed to a laser field. Frequently made…
Two forms of relativistic density functional are derived from Dirac equation. Based on their structure analysis model of split electron is proposed. In this model electric charge and mass of electron behave like two point-like particles. It…
Photoelectron angular distributions following the non-resonant two-photon K-shell ionization of neutral atoms are studied theoretically. Using the independent particle approximation and relativistic second-order perturbation theory, the…
The total cross section for double ionization of lithiumlike ions by a high-energy photon is calculated in leading order of the nonrelativistic perturbation theory. The partial contributions due to simultaneous and sequential emissions of…
In the nonrelativistic many-electron approximation of the theory of photoionization of the atom in the formalism of secondary quantization and the theory of irreducible tensor operators, analytical structures for the quadrupole transition…
The density functional theory (DFT) is based on the existence and uniqueness of a universal functional $E[\rho]$, which determines the dependence of the total energy on single-particle density distributions. However, DFT says nothing about…
Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and coworkers, we propose an implementation that uses dimensionless amplitudes for describing the photonic contributions…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…