In order to utilize quantum chemical calculations for chemistry and related fields, it is essential to develop geometry optimization methods for finding the most stable structure of molecules. The ...

In recent years, research and development on quantum computers has made considerable progress. Quantum chemical calculations for electronic structures of atoms and molecules are attracting great ...

Quantum chemistry uses quantum mechanics for the first-principle exploration of chemical systems. In principle, all chemical phenomena can be studied by solving the Schrödinger equation, the ...