Related papers: First-principles Calculation of the Formation Ener…
We study the formation energies and repulsive interactions of monatomic steps on the TiN(001) surface, using density functional total-energy calculations. The calculated formation energy of [100] oriented steps agree well with recently…
We estimate the nuclear saturation density and the binding energy in a nuclear liquid from precision data on the coupling of the four-quark scattering vertex in the vector channel, computed within functional QCD. We show that this coupling…
High-harmonic generation (HHG) is a typical high-order nonlinear optical phenomenon and can be used to probe electronic structures of solids. Here, we investigate the temperature dependence of HHG from Pr_{0.6}Ca_{0.4}MnO_{3} in the range…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…
The method and results of the first theory description of 4He Compton scattering at nuclear energies is presented, with a focus on figures. An upcoming publication [1] contains details and a comprehensive list of references.
It is shown {\it in detail how} the ground-state self-energy $\Sigma(k,\omega)$ of the spin-unpolarized uniform electron gas (with the density parameter $r_s$) in its high-density limit $r_s\to 0 $ determines: the momentum distribution…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…
We study the composition dependent evolution of geometric and magnetic structures of MnO clusters within density functional theory. A systematic and extensive search through the potential energy surface is performed to identify the correct…
An accurate analytic model describing high-harmonic generation (HHG) in solids is derived. Extensive first-principles simulations within a time-dependent density-functional framework corroborate the conclusions of the model. Our results…
Charge centers in ionic crystals provide a channel for elementary interaction between electromagnetic radiation and the lattice. We calculate the electronic ground state energies which are needed to create a charge center -- namely a $F$-…
We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The…
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…
Synchrotron x-ray scattering measurements of the low-temperature structure of the single-layer manganese oxide La$_{1-x}$Sr$_{1+x}$MnO$_4$, over the doping range $0.33 \le x \le 0.67$, indicate the existence of three distinct regions: a…
The optical model potentials for nucleon-nucleus elastic scattering at $65$~MeV are calculated for $^{12}$C, $^{16}$O, $^{28}$Si, $^{40}$Ca, $^{56}$Fe, $^{90}$Zr and $^{208}$Pb in first order multiple scattering theory, following the…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
We explore phase equilbria on the MgO-Fe join as a prototype of lithophile-core interaction in terrestrial planets. Our simulations, based on density functional theory, are based on a two-phase method: fluids of initially pure MgO and Fe…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…