Sentences with phrase «performing density functional theory»

Dr. Martin Head - Gordon is an electronic structure theorist who is known for development of linear scaling methods for performing density functional theory calculations, for new methods for calculating electronic excited states, and for advances in electron correlation methods, including the development of widely used density functionals and many - electron wavefunction theory.

The research team verified that the electronic structure of the nickelate resembles that of cuprate materials by taking X-ray absorption spectroscopy measurements at the Advanced Photon Source, a DOE Office of Science User Facility, and by performing density functional theory calculations.

They performed density functional theory calculations on the supercomputing system at the National Energy Research Scientific Computing Center.