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cond-mat.mtrl-sci2014
Photoemission Spectroscopy and Orbital Imaging from Koopmans-Compliant Functionals
Ngoc Linh Nguyen, Giovanni Borghi, Andrea Ferretti +2
The determination of spectral properties from first principles can provide powerful connections between microscopic theoretical predictions and experimental data, but requires comp…
cond-mat.mtrl-sci2014★ 111 cited
Koopmans-compliant functionals and their performance against reference molecular data
Giovanni Borghi, Andrea Ferretti, Ngoc Linh Nguyen +2
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional…