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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 ...
Nonadiabatic instanton calculation of multistate electron transfer reaction rate: Interference effects in three and four states systems
Nonadiabatic instanton calculation multi state electron transfer reaction rate three and four states systems
2014/9/24
For multistate electron transfer reactions with quantum reaction coordinates, nonadiabatic instanton theory can provide a powerful and direct means of calculating the reaction rate without any limitat...