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 ...
Trained on quantum data, a new model makes computations more accurate while keeping computer costs low ...
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 ...
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 ...
At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...
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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, ...
Scientists use quantum many-body data and machine learning to boost density functional theory accuracy for chemistry and ...
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, ...
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