Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in ...

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

This research identifies failures in existing SIC methods and paves the way for refining DFT. "Transition metals are essential in our lives, and as we increase the accuracy of modeling through density ...

Supercomputer simulations are helping scientists discover new high-entropy alloys. XSEDE allocations on TACC's Stampede2 supercomputer supported density function theory calculations for largest ...

Kings College of London and University of Colorado researchers looked at LK99 by going beyond density function theory analysis with a different analytic approach. They looked at electron and hole ...