Semilocal density functional obeying a strongly tightened bound for exchange.

Abstract

Because of its useful accuracy and efficiency, density functional theory (DFT) is one of the most widely used electronic structure theories in physics, materials science, and chemistry. Only the exchange-correlation energy is unknown, and needs to be approximated in practice. Exact constraints provide useful information about this functional. The local spin… (More)
DOI: 10.1073/pnas.1423145112

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Cite this paper

@article{Sun2015SemilocalDF, title={Semilocal density functional obeying a strongly tightened bound for exchange.}, author={Jianwei Sun and John P. Perdew and Adrienn Ruzsinszky}, journal={Proceedings of the National Academy of Sciences of the United States of America}, year={2015}, volume={112 3}, pages={685-9} }