Accuracy is the key for efficient inverse design based on first-principles calculations. As the developers of FHI-aims—one of the most accurate first-principles software packages—our team focuses on developing and implementing the most precise ab initio algorithms within it. These include:
- Accurate Exchange-Correlation Kernel
- The Efficient Geometry Relaxation based on the Random-Phase Approximation (RPA) theory level.
- The Basis Sets Extrapolation Scheme for the GW Calculations
- Efficient Bethe-Salpeter Equation (BSE) Schemes
- Accurate Defect Formation Energy Calculation Schemes
