Octopus: a first-principles tool for excited electron-ion dynamics

被引:654
作者
Marques, MAL [1 ]
Castro, A
Bertsch, GF
Rubio, A
机构
[1] Univ Basque Country, Fac Quim, Dept Fis Mat, Ctr Mixto CSIC UPV EHU, San Sebastian 20080, Spain
[2] Donostia Int Phys Ctr, San Sebastian 20080, Spain
[3] Univ Valladolid, Dept Fis Teor, E-47011 Valladolid, Spain
[4] Univ Washington, Dept Phys, Seattle, WA 98195 USA
[5] Univ Washington, Inst Nucl Theory, Seattle, WA 98195 USA
关键词
electronic structure; time-dependent; density-functional theory; non-linear optics; response functions;
D O I
10.1016/S0010-4655(02)00686-0
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
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. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:60 / 78
页数:19
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