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

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

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 ...

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 ...

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...

My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...

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

We consider the Parzen-Rosenblatt kernel density estimate on Rd with data-dependent smoothing factor. Sufficient conditions on the asymptotic behavior of the smoothing factor are given under which the ...