Release 2012

The 2012 release of our DFTB program features major updates:

Method improvements

• Self-consistent charges at the second order (SCC) and third-order (DFTB3)
• Dispersion corrections
• Speed-ups and reduced memory consumption
• Code is now parallelized
• Fully integrated in our GUI, seamless link with our full DFT programs ADF and BAND

Functionality

• Evaluation of periodic (1D, 2D, 3D) and non-periodic systems
• Optimization of lattice parameters
• Molecular dynamics with Velocity Verlet; Berendsen and scale thermostats
• Phonons
• Analysis: density of states, band structure