Publications de Ngoc Linh Nguyen

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Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

The self-assembly of a single layer of organic molecules on a substrate is a powerful strategy to modify surfaces and interfacial properties. Thiolates, silanes, phosphonates and carboxylates are widely used head-groups to link organic molecules to specifi ...

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 computational cost of the Koopmans-compliant functionals with respect to Gr ...

Calculations of exact-exchange (EXX) and random phase approximation (RPA)-correlation energies within the formally exact adiabatic connection fluctuation-dissipation theorem formalism have recently been carried out for a number of isolated and condensed sy ...

Ngoc Linh Nguyen

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Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Halogen-bond driven self-assembly of perfluorocarbon monolayers on silicon nitride

Electronic Structure of Water from Koopmans-Compliant Functionals

Ab initio self-consistent total-energy calculations within the EXX/RPA formalism