Localized diabatization applied to excitons in molecular crystals

To extract localized excitons from a band requires essentially a diabatization procedure. In this paper, three distinct methods are proposed for ...

40,41 For example, in quantum chemistry, Boys localization can be applied both to the localization of single particle orbitals50 and the ...

Localized diabatization applied to excitons in molecular crystals

40,41 For example, in quantum chemistry, Boys localization can be applied both to the localization of single particle orbitals50 and the ...

Localized diabatization applied to excitons in molecular crystals

To extract localized excitons from a band requires essentially a diabatization procedure. In this paper, three distinct methods are proposed for such localized ...

Dynamics of the Excitonic Coupling in Organic Crystals

diabatization scheme) along a molecular dynamics trajectory of ... molecular crystals, like dynamic localization, are therefore also likely for excitons.

Exciton Transport in Molecular Crystals: The Role of Dynamic Disorder

... excitonic coupling (via a diabatization scheme) along a molecular dynamics ... context of organic crystals, where several excitons localized on the same molecular ...

Excitonic couplings between molecular crystal pairs by a multistate ...

In this paper, we present a diabatization scheme to compute the excitonic couplings between an arbitrary number of states in molecular pairs.

Exciton transport in molecular organic semiconductors boosted by ...

Here we apply FE-SH to five different molecular organic crystals as shown in Fig. ... diabatization to localized, (maximally) diabatic excitonic ...

Excitonic couplings between molecular crystal pairs by a multistate ...

excitons localized on the same molecular pair may be found close in energy. ... We have applied the developed diabatization scheme to the particular case of the.

Characterizing the Locality of Diabatic States for Electronic ...

... applying localized diabatization to the CIS excited states. Figure 4 ... Spectral densities for Frenkel exciton dynamics in molecular crystals: A ...

Phonon-Induced Localization of Excitons in Molecular Crystals from ...

Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding of phonon-induced (de)localization is lacking ...

OUCI

To extract localized excitons from a band requires essentially a diabatization procedure. In this paper, three distinct methods are proposed for such localized ...

From many-body ab initio to effective excitonic models - arXiv

We present an original multi-state projective diabatization scheme based on the Green's function formalism that allows the systematic ...

Excitonic couplings between molecular crystal pairs by a multistate ...

These features make the diabatization scheme presented here especially appropriate in the context of organic crystals, where several excitons ...

The mediated excitation energy transfer: Effects of bridge ...

Localized diabatization applied to excitons in molecular crystals. Article. Jun 2017. Zuxin Jin · Joseph E. Subotnik. Traditional ab initio electronic ...

Diabatization for Time-Dependent Density Functional Theory

Intermolecular exciton transfers and related conical intersections are analyzed by diabatization for time-dependent density functional theory.

Phonon-Induced Localization of Excitons in Molecular Crystals from ...

Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding of phonon-induced (de) ...

warwick.ac.uk/lib-publications

... localized on a molecular unit. Although ... ), respectively. Diabatization approaches to evaluate excitonic couplings in molecular crystal pairs are.

J Chem Phys - Publication Information - Medscape

Localized diabatization applied to excitons in molecular crystals. June 28, 2017. [ MEDLINE Abstract ]. Thermodynamics of star polymer solutions: A coarse ...

Formation and migration of VK centers from localized excitons in Na ...

Localized diabatization applied to excitons in molecular crystals. Journal of Chemical Physics 146(24): 244110 · Imperfections in crystals. II. Color centers ...