Completing density functional theory by machine learning hidden messages from molecules

News 2020/05/15

A research group of Mr. Ryo Nagai (Sugino Laboratory, ISSP), Assistant Professor Ryosuke Akashi (Tsuneyuki Laboratory) and Professor Osumu Sugino (ISSP) has applied a machine learning method used in AI technology and developed a method to complement an incomplete term in density functional theory (DFT) that calculates the electronic state of a substance.

This work was published online in the British scientific journal "npj Computational Materials" on May 5, 2020.

See below for details.

  • Bookmark