Efficient 𝐺𝑊 band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides

Key Points

• The research aims to enhance the efficiency of band structure calculations using Gaussian basis functions.
• Utilized Gaussian basis functions for band structure calculations.
• Implemented the algorithm in the open-source package cp2k.
• Provided inputs and outputs of calculations in multiple accessible databases.
• Achieved efficient calculations for atomically thin transition-metal dichalcogenides.
• Algorithm performance showcased improved computational capabilities.

Abstract