Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity and ...

Orbital-free density functional theory (OFDFT) represents a promising reformulation of quantum mechanics for materials and molecular simulations. By expressing the kinetic energy solely as a ...

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 ...

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, ...

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, ...

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 ...

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

U.S. scientists used density functional theory to reveal how sodium ions are stored in nanoporous carbon anodes for sodium-ion batteries, identifying dual ionic and metallic storage mechanisms within ...

Neurodegenerative disorders are defined by progressive neuronal dysfunction and death, in which oxidative stress is recognized as a central contributor to ...