The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1016/j.comptc.2014.02.035 (literal)

Alternative label

• Pipolo S.[ 1,2 ]; Corni S.[ 1 ]; Cammi R.[ 3 ] (2014)
  The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory
  in Computational and theoretical chemistry (Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Pipolo S.[ 1,2 ]; Corni S.[ 1 ]; Cammi R.[ 3 ] (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://www.scopus.com/inward/record.url?eid=2-s2.0-84896414924&partnerID=q2rCbXpz (literal)

Rivista

• Computational and theoretical chemistry (Rivista)

Note

• Scopu (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• [ 1 ] CNR Inst Nanosci, Ctr S3, Modena, Italy [ 2 ] Univ Modena & Reggio Emilia, Dept Phys, Modena, Italy [ 3 ] Univ Parma, Dept Chem, I-43100 Parma, Italy (literal)

Titolo

• The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory (literal)

Abstract

• We present an extension of the cavity-field formulation for the Polarizable Continuum Model (PCM), to the Real-Time Time Dependent Density Functional Theory (RT-TDDFT). Both the length- and velocity-gauge formalisms are developed, through the approach based on effective dipole moment and momentum operators. We apply our formulation to the calculation of imaginary parts of the electric and mixed (electric-magnetic) polarizabilities, i.e. transition dipole moments and rotatory strengths for a model system, the twisted ethylene. To validate our approach we first compare the results obtained with the corresponding properties calculated within a PCM Linear-Response (LR) TDDFT formalism, and we check numerically the gauge-invariance of our formulation. Finally we also compare with the results of analytical models. © 2014 Elsevier B.V. All rights reserved. (literal)

Prodotto di

• Nanobiosistemi (MD.P06.010.002) (Modulo)
• Teoria e simulazione di materiali nanostrutturati (MD.P06.012.003) (Modulo)

Autore CNR

• STEFANO CORNI (Persona)
• SILVIO PIPOLO (Persona)

Insieme di parole chiave

• Keywords of "The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• STEFANO CORNI (Persona)
• SILVIO PIPOLO (Persona)

Prodotto

• Nanobiosistemi (MD.P06.010.002) (Modulo)
• Teoria e simulazione di materiali nanostrutturati (MD.P06.012.003) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Computational and theoretical chemistry (Rivista)

Insieme di parole chiave di

• Keywords of "The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory" (Insieme di parole chiave)