DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)

摘要

A software package, called DFTBaby, is published, which provides theelectronic structure needed for running non-adiabatic molecular dynamicssimulations at the level of charge-consistent tight-binding DFT. A long-rangecorrection is incorporated to avoid spurious charge transfer states. Excitedstate energies, their analytic gradients and scalar non-adiabatic couplings arecomputed using tight-binding TD-DFT. These quantities are fed into a moleculardynamics code, which integrates Newton's equations of motion for the nucleitogether with the electronic Schr\"{o}dinger equation. Non-adiabatic effectsare included by surface hopping. As an example, the program is applied to theoptimization of excited states and non-adiabatic dynamics of polyfluorene. Thepython and Fortran source code is available athttp://www.dftbaby.chemie.uni-wuerzburg.de/.