Sentences with phrase «scaling density functional theory»

Not exact matches

The catalytic action of individual Ni atoms at the edges of a growing graphene flake was directly captured by scanning tunneling microscopy imaging at the millisecond time scale, while force field molecular dynamics and density functional theory calculations rationalize the experimental observations.

To simulate a supercell of about 1,300 atoms from strongly magnetic regions of the 23,000 - atom nanoparticle, they used the Linear Scaling Multiple Scattering (LSMS) code, a first - principles density functional theory code developed at ORNL.

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.