Related papers: Shape and Energy Consistent Pseudopotentials for C…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
Using cluster perturbation theory, it is shown that the spectral weight and pseudogap observed at the Fermi energy in recent Angle Resolved Photoemission Spectroscopy (ARPES) of both electron and hole-doped high-temperature superconductors…
The dynamics of coherent electron-phonon (el-ph) states is investigated for a suspended nanostructure. Exact quantum dynamics calculations reveal that electron and phonons (comprising a thermal bath) couple quantum mechanically to perform…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
This paper addresses different aspects of "coupled" model descriptions in computational electromagnetics. This includes domain decomposition, multiscale problems, multiple or hybrid discrete field formulation and multi-physics problems.…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
In this paper, we review some of the work our group has done in the past few years to obtain the electron self-energy of high temperature superconductors by analysis of angle-resolved photoemission data. We focus on three examples which…
Using a scenario of a hybridized mixture of localized bipolarons and conduction electrons, we demonstrate for the latter the simultaneous appearance of a pseudogap and of strong incoherent contributions to their quasi-particle spectrum…
Electron-positron ($e^+e^-$) collisions provide a clean environment for precision tests of Quantum Chromodynamics (QCD) due to the absence of hadronic initial-state effects. We present a novel analysis of archived ALEPH data from the Large…
The optimized effective potential (OEP) method presents an unambiguous way to construct the Kohn-Sham potential corresponding to a given diagrammatic approximation for the exchange-correlation functional. The OEP from the random-phase…
We develop a simple model of shape resonances in electron-molecule collisions that is based on the modified effective-range expansion and analytical solutions of the Schrodinger equation for the long-range part of the interaction potential.…
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…
Interplay of Coulomb interaction energy, free ion entropy, and conformational elasticity is a fascinating aspect in polyelectrolytes (PEs). We develop a theory for complexation of two oppositely charged PEs, a process known to be the…
Angle resolved photoemission (ARPES) data from the electron doped cuprate superconductor Sm$_{1.86}$Ce$_{0.14}$CuO$_4$ shows a much stronger pseudo-gap or "hot-spot" effect than that observed in other optimally doped $n$-type cuprates.…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
The O(alpha_s^2) contribution to the Energy-Energy Correlation function (EEC) of e+e- -> hadrons is calculated to high precision and the results are shown to be larger than previously reported. The consistency with the leading logarithm…
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…