octopus: a first-principles tool for excited electron–ion dynamics ☆ ☆ E-mail: octopus@tddft.org.
Description
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract 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 purp... Title of program: octopus Catalogue Id: ADQX_v1_0 Nature of problem Interaction of quantum finite systems with classical electromagnetic fields. The electronic degrees of freedom are described within the Kohn-Sham form of the time-dependent density functional theory, while nuclei are treated as classical point particles. Versions of this program held in the CPC repository in Mendeley Data ADQX_v1_0; octopus; 10.1016/S0010-4655(02)00686-0