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octopus: a first-principles tool for excited electron–ion dynamics

M. Marques, A. Castro, G. F. Bertsch, A. Rubio

Computer Physics Communications, 151, 60-78, (2003)

DOI: 10.1016/S0010-4655(02)00686-0

Download: BibTEX

We present a computer package aimed at the simulation of the electron–ion dynamics of finite systems, both in one and three dimensions, under the influence of time-dependent electromagnetic fields. The electronic degrees of freedom are treated quantum mechanically within the time-dependent Kohn–Sham formalism, while the ions are handled classically. All quantities are expanded in a regular mesh in real space, and the simulations are performed in real time. Although not optimized for that purpose, the program is also able to obtain static properties like ground-state geometries, or static polarizabilities. The method employed proved quite reliable and general, and has been successfully used to calculate linear and non-linear absorption spectra, harmonic spectra, laser induced fragmentation, etc. of a variety of systems, from small clusters to medium sized quantum dots.

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{"type":"article", "name":"m.marques20033", "author":"M. Marques and A. Castro and G. F. Bertsch and A. Rubio", "title":"octopus: a firstprinciples tool for excited electron–ion dynamics", "journal":"Computer Physics Communications", "volume":"151", "OPTnumber":"1", "OPTmonth":"3", "year":"2003", "OPTpages":"60-78", "OPTnote":"", "OPTkey":"Electronic structure; Time-dependent; Density-functional theory; Non-linear optics; Response functions", "DOI":"10.1016/S0010-4655(02)00686-0"}
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