7.7k citations · 8.1k across the 10 of their papers we have counts for
11 papers
koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
Edward Linscott, Nicola Colonna, Riccardo De Gennaro +5
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional fr…
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…
A finite field approach to solving the Bethe Salpeter equation
Ngoc Linh Nguyen, He Ma, Marco Govoni +2
We present a method to compute optical spectra and exciton binding energies of molecules and solids based on the solution of the Bethe-Salpeter equation (BSE) and the calculation o…
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…
Halogen-Bond Driven Self-Assembly of Perfluorocarbon Monolayers
Antonio Abate, Raphael Dehmel, Alessandro Sepe +7
The self-assembly of a single layer of organic molecules on a substrate is a powerful strategy to modify surfaces and interfacial properties. The detailed interplay of molecule-to-…
Screening in orbital-density-dependent functionals
Nicola Colonna, Ngoc Linh Nguyen, Andrea Ferretti +1
Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, require to describe the response of a system to the fractional addition o…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
Koopmans-compliant spectral functionals for extended systems
Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti +1
Koopmans-compliant functionals have been shown to provide accurate spectral properties for molecular systems; this accuracy is driven by the generalized linearization condition imp…
First-principles photoemission spectroscopy of DNA and RNA nucleobases from Koopmans-compliant functionals
Ngoc Linh Nguyen, Giovanni Borghi, Andrea Ferretti +1
The need to interpret ultraviolet photoemission data strongly motivates the refinement of first-principles techniques able to accurately predict spectral properties. In this work w…
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…
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…