Excited states dynamics in time-dependent density functional theory |
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| Authors: | Email author" target="_blank">A?CastroEmail author M?A?L?Marques J?A?Alonso G?F?Bertsch A?Rubio |
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| Institution: | (1) Departamento de Física Teórica, Universidad de Valladolid, 47011 Valladolid, Spain;(2) Donostia International Physics Centre (DIPC), 20018 San Sebastián, Spain;(3) Physics Department and Institute for Nuclear Theory, University of Washington, WA 98195 Seattle, USA;(4) Institut für Theoretische Physik, Freie Universität Berlin, 14175 Berlin, Germany;(5) Departamento de Física de Materiales and Centro Mixto CSIC-UPV/EHU, Facultad de Químicas, Universidad del País Vasco, 20018 San Sebastián, Spain |
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| Abstract: | We present numerical simulations of femtosecond laser induced dynamics of some selected simple molecules -- hydrogen, singly ionized sodium dimer, singly ionized helium trimer and lithium cyanide. The simulations were performed within a real-space, real-time, implementation of time-dependent density functional theory (TDDFT). High harmonic generation, Coulomb explosion and laser induced photo-dissociation are observed. The scheme also describes non-adiabatic effects, such as the appearance of even harmonics for homopolar but isotopically asymmetric dimers, even if the ions are treated classically. This TDDFT-based method is reliable, scalable, and extensible to other phenomena such as photoisomerization, molecular transport and chemical reactivity.Received: 15 October 2003PACS:
33.80.Gj Diffuse spectra; predissociation, photodissociation - 33.80.Wz Other multiphoton processes |
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