Summary

• Shake-and-Bake: Dual-Space Direct Methods

• Targeted at 100-800 atom structures

• Publicly available

• SnB version 2.0

  • Optimized code with Inverse FFT
  • Additional Density Modification Options
  • Improved Fourier Recycling: “Twice Baking”
  • I/O: |E| calculation and visualization interface

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