
Multicomponent Quantum Theory
多成分量子力学理論の開発
電子だけでなく、軽い水素原子核も波動関数として扱う新しい量子化学計算手法の開発を行っています。
Selected Papers
- Multicomponent molecular orbital-climbing image-nudged elastic band method to analyze chemical reactions including nuclear quantum effect
- Electron-nucleus correlation functional for multicomponent density-functional theory
- H/D isotope effect on porphine and porphycene molecules with multicomponent hybrid density functional theory


