Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] aeck_v1_0.tar.gz(11558 Kbytes) | ||
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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_0Distribution 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 |

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