Sentences with phrase «density functional theory models»

Not exact matches

Parallel to that, they used a simple lattice gas model coupled with equations describing the intermolecular interactions, otherwise referred to as classical density functional theory.

Under the direction of Dr. David C. Van Aken, Curators» Teaching Professor of metallurgical engineering, the Missouri S&T team has used an atomic modeling method known as density functional theory to identify alloying elements to create the dual TRIP character of these new steels.

«By modelling experimental synchrotron data and comparing it with density functional theory calculations, we revealed surprising information about the nature of the electron sharing between layers in these materials.»

The program then selected the most stable alloys according to density functional theory (DFT), which models interactions between electrons to predict a material's properties.

Their expertise in the computational techniques — such as microkinetic modeling and density functional theory — enabled the researchers to describe the experimentally observed decomposition reaction with unprecedented accuracy and detail.

We model this phase transition using density functional theory by minimizing the Helmholtz free energy using the elastic and quasi-harmonic approximations and Gruneisen theory.

An integrated suite of Open - Source computer codes for electronic - structure calculations and materials modeling at the nanoscale, based on density - functional theory, plane waves, and pseudopotentials.