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physics.comp-ph2021★ 12 cited
Electronic structure of water from Koopmans-compliant functionals
James Moraes de Almeida, Ngoc Linh Nguyen, Nicola Colonna +4
Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The lower…
physics.comp-ph2018
Koopmans-compliant functionals and potentials and their application to the GW100 test-set
Nicola Colonna, Ngoch Linh Nguyen, Andrea Ferretti +1
Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piece-wise linearity of the total energy as a functio…