title: Ab initio simulation of optical limiting: the case of metal-free phthalocyanine.
abstract: We present a fully ab initio, nonperturbative description of the optical limiting properties of a metal-free phthalocyanine by simulating the effects of a broadband electric field of increasing intensity. The results confirm reverse saturable absorption as the leading mechanism for optical limiting phenomena in this system and reveal that a number of dipole-forbidden excitations are populated by excited-state absorption at more intense external fields. The excellent agreement with the experimental data supports our approach as a powerful tool to predict optical limiting in view of applications.
authors.affiliation: Centro S3, CNR-Istituto Nanoscienze, Via Campi 213 A, I-41125 Modena, Italy and Humboldt-Universität zu Berlin, Institut für Physik und IRIS Adlershof, D-12489 Berlin, Germany.
authors.forename: Caterina
authors.initials: C
authors.lastname: Cocchi
authors.affiliation: Centro S3, CNR-Istituto Nanoscienze, Via Campi 213 A, I-41125 Modena, Italy.
authors.forename: Deborah
authors.initials: D
authors.lastname: Prezzi
authors.affiliation: Centro S3, CNR-Istituto Nanoscienze, Via Campi 213 A, I-41125 Modena, Italy and Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università di Modena e Reggio Emilia, I-41125 Modena, Italy.
authors.forename: Alice
authors.initials: A
authors.lastname: Ruini
authors.affiliation: Centro S3, CNR-Istituto Nanoscienze, Via Campi 213 A, I-41125 Modena, Italy and Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università di Modena e Reggio Emilia, I-41125 Modena, Italy.
authors.forename: Elisa
authors.initials: E
authors.lastname: Molinari
authors.affiliation: Centro S3, CNR-Istituto Nanoscienze, Via Campi 213 A, I-41125 Modena, Italy.
authors.forename: Carlo A
authors.initials: CA
authors.lastname: Rozzi
mesh_terms: D007211:Indoles / Q000737:chemistry*; D054833:Isoindoles; D008956:Models, Chemical; D008958:Models, Molecular; D055620:Optical Phenomena; D055095:Optics and Photonics / Q000379:methods; D011789:Quantum Theory
chemical_list: D007211:Indoles; D054833:Isoindoles; C013647:phthalocyanine