Zobrazeno 1 - 10
of 34
pro vyhledávání: '"von Barth, Ulf"'
Publikováno v:
Phys. Rev. A 87, 022514 (2013)
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an accurate co
Externí odkaz:
http://arxiv.org/abs/1210.1800
Autor:
Verdozzi, Claudio, Karlsson, Daniel, von Friesen, Marc Puig, Almbladh, Carl-Olof, von Barth, Ulf
Two aspects of TDDFT, the linear response approach and the adiabatic local density approximation, are examined from the perspective of lattice models. To this end, we review the DFT formulations on the lattice and give a concise presentation of the t
Externí odkaz:
http://arxiv.org/abs/1103.2291
Autor:
Hellgren, Maria, von Barth, Ulf
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of different
Externí odkaz:
http://arxiv.org/abs/0909.2955
Autor:
Hellgren, Maria, von Barth, Ulf
Publikováno v:
Journal of Chemical Physics 131, 044110 (2009)
In this work we have calculated excitation energies and photoionization cross sections of Be and Ne in the exact-exchange (EXX) approximation of time-dependent density functional theory (TDDFT). The main focus has been on the frequency dependence of
Externí odkaz:
http://arxiv.org/abs/0908.2900
Autor:
Hellgren, Maria, von Barth, Ulf
Publikováno v:
Physical Review B 78, 115107 (2008)
We have calculated the frequency-dependent exact exchange (EXX) kernel of time-dependent (TD) density functional theory employing our recently proposed computational method based on cubic splines. With this kernel we have calculated the linear densit
Externí odkaz:
http://arxiv.org/abs/0807.0091
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, 1703 (1996)] by minimizing the total energy of dimers. We found that t
Externí odkaz:
http://arxiv.org/abs/0712.3355
Autor:
Zanolli, Zeila, von Barth, Ulf
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 (DFT). We used the full-potential linearized augmented plane wave (LAPW)
Externí odkaz:
http://arxiv.org/abs/cond-mat/0610066
Publikováno v:
Phys. Rev. B 72, 235109 (2005)
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 theory. The new technique is based on the variational approach to many-b
Externí odkaz:
http://arxiv.org/abs/cond-mat/0507604
Autor:
van Leeuwen, Robert, Dahlen, Nils Erik, Stefanucci, Gianluca, Almbladh, Carl-Olof, von Barth, Ulf
This paper gives an introduction to the Keldysh formalism, with emphasis on its usefulness in time-dependent density functional theory. In the first part we introduce the Keldysh contour and the one-particle Green function defined on this contour. We
Externí odkaz:
http://arxiv.org/abs/cond-mat/0506130
Autor:
Hellgren, Maria, von Barth, Ulf
Publikováno v:
Journal of Chemical Physics; 1/28/2010, Vol. 132 Issue 4, p044101, 5p, 1 Diagram, 4 Charts, 1 Graph
