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
- Materials Infomatics Workflow using backend tools such as AiiDA
- Optimization of crystal structures and property calculation libraries based on machine learning potentials
- Materials database manipulation tools
- Docker container manipulation tools for computational chemistry software development
- Computational Chemistry OSS based projects
- Development of software for automatically analytic calculation using the Wick theorem
- Development of software for numerical calculations for specific materials
- Considering for implementation of new features on existing DFT software
- Study notes and softwares for numerical calculations including statistics, mathematics, computer science and related fields for chemistry applications
- Web API for QC apps
- diagram: Goldstone diagram generator
- tbpgrep: Tight-binding symmetry analyzer
- autodftpy: Automatic DFT calculation
- corrpy: Quantum chemistry property calculations