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New Paper Published in Nature Communications titled, “Exact exchange-correlation potentials from ground-state electron densities”
Published titled Exact potentials electron densities
2019/10/10
The quest for accurate exchange-correlation functionals has long remained a grand challenge in density functional theory (DFT), as it describes the many-electron quantum mechanical behavior through a ...
Nuclear Magnetic Resonance of Photoexcited Triplet States. I. The Measurement of the Rate of Degenerate Singlet-Triplet Exchange for Anthracene in Solution
Nuclear Magnetic Resonance Photoexcited Triplet States Measurement Degenerate Singlet-Triplet Exchange for Anthracene
2016/5/20
The N M R spectroscopy of molecules undergoing rapid exchange between diamagnetic and paramagnetic environments is well understood and is exemplified in studies of fast electron transfer between an or...
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
derivative discontinuity Prediction density functional theory electrostatic description correlation potential
2011/8/5
Abstract: We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by...