Programs in Physics & Physical Chemistry
|[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.|
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.
The ground-state wavefunctions are obtained from ab initio density-functional calculation in the planewave and pseudopotential scheme . The linear response theory combined with the time-dependent density functional theory is implemented for the investigation of excitation properties.
The present version only handles 3D and 2D periodic systems.
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.
The example included in the distribution takes a few minutes to complete.
|||G. Onida, L. Reining, A. Rubio, Rev. Mod. Phys. 74 (2002) 601|
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