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Density functional theory's self-interaction correction falters in transition metals, study finds

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, ...
Kaleido Scope

On Improving Density Functional Theory Predictions for Rare-Earth Materials

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 ...
EurekAlert!

Improving density functional theory one flaw at time

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, ...
Nature

Quantum Similarity and Density Functional Theory in Molecular Spaces

Quantum similarity and density functional theory (DFT) constitute complementary approaches that provide deep insights into the electronic and structural properties of molecules. At its core, quantum ...
Science Daily

Deep learning for new alloys

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