We are developing software with the aim of automating first-principles calculations and enabling flexible integration with other computational chemistry tools. Our work spans a wide range of computational materials science and quantum chemistry topics.

• Development of software for the automation of first-principles calculations and flexible integration with other computational chemistry software (such as group theoretical calculations)
• Property and correlation function calculation software for solid-state and molecular systems
• Development of software that bridges quantum computing and quantum chemical calculations
• Expanding the applicability of quantum chemistry methods
• Development of software for numerical linear algebra for chemistry applications
• Collection and organization of various computational tools for chemistry applications
  • statistics, machine learning, etc

In addition to the above, we are also actively developing or exploring the following, though some are currently private:

• Computational chemistry software using tensor networks
• Quantum chemistry software for molecular spectroscopy
• Quantum chemical calculations with solvent effects
• Machine learning wavefunction
• Chemical reaction prediction using deep learning
• Optimization of crystal structures and property calculation libraries based on machine learning potentials
• Materials database manipulation tools
• Docker container manipulation tools for chemistry software development
• Study notes, including statistics, mathematics and related fields for chemistry applications