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

Abstract

A software package, called DFTBaby, is published, which provides the electronic structure needed for running non-adiabatic molecular dynamics simulations at the level of charge-consistent tight-binding DFT. A long-range correction is incorporated to avoid spurious charge transfer states. Excited state energies, their analytic gradients and scalar non-adiabatic couplings are computed using tight-binding TD-DFT. These quantities are fed into a molecular dynamics code, which integrates Newton's equations of motion for the nuclei together with the electronic Schrödinger equation. Non-adiabatic effects are included by surface hopping. As an example, the program is applied to the optimization of excited states and non-adiabatic dynamics of polyfluorene. The python and Fortran source code is available at http://www.dftbaby.chemie.uni-wuerzburg.de/.

References in corpus (4)

• Density-functional tight-binding for beginners
• Long-range correction for tight-binding TD-DFT
• Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB
• On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods

Cited by in corpus (6)

• Davydov-Type Excitonic Effects on the Absorption Spectra of Parallel-Stacked and Herringbone Aggregates of Pentacene: Time-Dependent Density-Functional Theory and Time-Dependent Density-Functional Tight Binding
• Long-range Corrected Fragment Molecular Orbital Density-Functional Tight-binding Method for Excited States in Large Molecular Systems
• Effect of Varying the TD-lc-DFTB Range-Separation Parameter on Charge and Energy Transfer in a Model Pentacene/Buckminsterfullerene Heterojunction
• Ground-to-excited derivative couplings for the density functional based tight-binding method: Semi-local and long-range corrected formulations
• Data-driven approach for benchmarking DFTB-approximate excited state methods
• Assessment of simple and intuitive semiempirical approximations for non-adiabatic coupling vectors in the frame of (LC)-TDDFTB