Release 2016

In comparison to BAND 2014, the BAND 2016 release offers the following new functionality:

• Geometry Optimization
  • Analytical Lattice Gradients
• Model Hamiltonians
  • Hybrids for non-periodic systems
  • Short Range-Separated Hybrids for periodic systems
• TDDFT
  • Parameter-free Polarization Kernel for Bulk Systems
• Tweaking Excited States
  • User-defined Spinpolarization
  • Defining Electron Holes
• Analysis
  • Periodic Energy Decomposition Analysis (PEDA)
  • PEDA Combined with Natural Orbitals for Chemical Valency (PEDA-NOCV)
• Default settings changed
  • COSMO surface changed to Delley instead of Esurf

Apart from this new functionality and performance improvements, certain bugs have been fixed.