Quantum algorithm of the direct calculation of energy derivatives developed for molecular geometry optimization

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 attention as one of the most promising applications for quantum computers. In order to utilize quantum chemical calculations for chemistry and related fields, it is essential to develop geometry optimization methods to find the most stable structure for molecules. Geometry optimization requires calculations of energy derivatives with respect to nuclear coordinates of molecules.