The Journal of chemical physics
cQTP25: A new exchange-correlation functional for core-electron ionization energy.
Rodrigo A Mendes, Nathanael J King, Alex Brown, Rodney J Bartlett, Mariusz Klobukowski
Published: 202510.1063/5.0294785
Abstract
We present a new exchange-correlation (XC) functional inspired by correlated orbital theory and designed to enhance the accuracy of core-electron ionization energy predictions as measured by x-ray photoelectron spectroscopy. This functional, referred…
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