Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach
Piero Lafiosca, Sara Gómez, Tommaso Giovannini, Chiara Cappelli
Abstract
We report on the first formulation of a novel polarizable QM/MM approach, where the density functional tight binding (DFTB) is coupled to the fluctuating charge (FQ) force field. The resulting method (DFTB/FQ) is then extended to the linear response within the TD-DFTB framework and challenged to study absorption spectra of large condensed-phase systems.
Topics & Concepts
Charge (physics)Tight bindingPolarizabilityAbsorption (acoustics)Phase (matter)Chemical physicsPhysicsMolecular physicsStatistical physicsComputational chemistryChemistryMoleculeElectronic structureQuantum mechanicsAcousticsAdvanced Chemical Physics StudiesMolecular Junctions and NanostructuresSpectroscopy and Quantum Chemical Studies