Defect Chemistry and Spectroscopy

Defect Chemistry and Spectroscopy

The Defect chemistry and Spectroscopy group's aim is to develop multi-scale simulation techniques for point defects and related topics, and to apply them to problems in functional materials design.

Code development

An important activity is to maintain and extend our in-house DFT library S/PHI/nX. Recent achievements include

  • atomic spin constraints
  • optimized key routines (FFT-based convolution, reciprocal space projection) to improve performance on modern multi-core, vectorized CPUs
  • on-the-fly parameterized internal-coordinate Hessian for quasi-Newton optimization
  • Hubbard-U corrections for molecular orbitals

Multi-scale method development

Perfomance of the supercell correction scheme.

Intelligent Algorithms

  • Redundant-internal coordinate optimization learning force-constants on the fly
  • Automatic feature detection in atomically resolved STEM images


We work in the following application fields:

  •     GaN-based alloys for high-performance LEDs
  •     thin film solar cell materials
  •     oxides & corrosion




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