## Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets.

- Yukio Kawashima, Kimihiko Hirao
- The journal of physical chemistry. A
- 2017

@article{You2015CalculatingEC, title={Calculating Electron-Transfer Coupling with Density Functional Theory: The Long-Range-Corrected Density Functionals.}, author={Zhi-qiang You and Yi-Chen Hung and Chao-Ping Hsu}, journal={The journal of physical chemistry. B}, year={2015}, volume={119 24}, pages={7480-90} }

- Published 2015 in The journal of physical chemistry. B
DOI:10.1021/jp511216c

The density functional theory (DFT) with commonly used functionals is known to be incorrect for charge-transfer problems. With long-range-corrected (LC) density functionals, the asymptotic exchange potential is gradually switched to the Hartree-Fock exchange at a long range, and the prediction for charge-transfer states is greatly improved. In this work, we… CONTINUE READING

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