Nature

Machine learning and density functional theory

Over the past decade machine learning has made significant advances in approximating density functionals, but whether this signals the end of human-designed functionals remains to be seen. Ryan ...
Nature

Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation

The marriage of density functional theory (DFT) and deep-learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to ...
Phys.org

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, ...
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, ...