Download DFTB+ Version 1.0 USER MANUAL

Chapter 1
Introduction
The code DFTB + is the Fortran 95 successor of the old DFTB code, implementing the density
functional based tight binding approach [8]. The code had been completely rewritten from scratch
and extended with various features.
The most important features are:
• Non-scc and scc calculations (with expanded range of SCC accelerators)
– Cluster/molecular systems
– Periodic systems (arbitrary K-point sampling, band structure calc.)
• l-shell resolved calculations possible
• Spin polarised calculation (collinear spin)
• Geometry optimisation
– Steepest descent
– Conjugate gradient
• Geometry optimisation constraints (in xyz-coordinates)
• Molecular dynamics (Anderson thermostat)
• Improved finite temperature calculations
• Dispersion correction (van der Waals interaction)
• Ability to treat f -electrons
• LDA+U extension
• QM/MM coupling with external point charges (smoothing possible)
• OpenMP parallelisation
• Automatic code validation (autotest system)
• New user friendly, extensible input format (HSD or XML)
• Dynamic memory allocation
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