151 citations · 422 across the 7 of their papers we have counts for
7 papers
Linear density response function within the time-dependent exact-exchange approximation
Maria Hellgren, Ulf von Barth
We have calculated the frequency-dependent exact exchange (EXX) kernel of time-dependent (TD) density functional theory employing our recently proposed computational method based o…
Optimized Gaussian exponents for Goedecker-Teter-Hutter pseudopotentials
Eeuwe S. Zijlstra, Nils Hunteman, Alan Kalitsov +2
We have optimized the exponents of Gaussian s and p basis functions for the elements H, B-F, and Al-Cl using the pseudopotentials of Goedecker, Teter, and Hutter [Phys. Rev. B 54,…
The correlation potential in density functional theory at the GW-level: spherical atoms
M. Hellgren, U. von Barth
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC)…
All-electron study of InAs and GaAs wurtzite: structural and electronic properties
Zeila Zanolli, Ulf von Barth
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DF…
GW band structure of InAs and GaAs in the wurtzite phase
Z. Zanolli, F. Fuchs, J. Furthmueller +2
We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves a…
Conserving Approximations in Time-Dependent Density Functional Theory
Ulf von Barth, Nils Erik Dahlen, Robert van Leeuwen +1
In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional th…