Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aeck_v1_0.tar.gz(11558 Kbytes)
Manuscript Title: Linear response approach to collective electronic excitations of solids and surfaces
Authors: Zhe Yuan, Shiwu Gao
Program title: Dresponse
Catalogue identifier: AECK_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 180(2009)466
Programming language: Fortran 90/MPI.
Computer: Any architecture with a Fortran 90 compiler.
Operating system: Any.
Has the code been vectorised or parallelized?: Yes
RAM: 50MB-2GB per processor depending on system size
Keywords: Time-dependent density functional theory, Linear response theory, planewave pseudopotential approach, dynamic response, plasmon excitation.
PACS: 71.45.Gm, 31.15.ee, 79.20.Uv.
Classification: 7.3.

External routines: BLAS (http://www.netlib.org/blas/), Lapack (http://www.netlib.org/lapack/), MPI (http://www- unix.mcs.anl.gov/mpi/), abinit (for ground-state calculations, http://www.abinit.org/)

Nature of problem:
The dynamic response of bulk and surface systems. It is usually dominated by collective electronic excitations (plasmons) at low-energy range.

Solution method:
The ground-state wavefunctions are obtained from ab initio density-functional calculation in the planewave and pseudopotential scheme [1]. The linear response theory combined with the time-dependent density functional theory is implemented for the investigation of excitation properties.

Restrictions:
The present version only handles 3D and 2D periodic systems.

Unusual features:
A mixing reciprocal/real-space basis is implemented in surface calculations in order to remove the intercell coupling in solving the Dyson equation. This treatment provides more reliable results, especially in the long-wavelength limit.

Running time:
The example included in the distribution takes a few minutes to complete.

References:
[1] G. Onida, L. Reining, A. Rubio, Rev. Mod. Phys. 74 (2002) 601