Publications de Ngoc Linh Nguyen

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Electronic Structure of Water from Koopmans-Compliant Functionals

Alfredo Pasquarello, Wei Chen, Nicola Marzari, Ngoc Linh Nguyen, Nicola Colonna

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 ...

2021

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

Nicola Marzari, Ngoc Linh Nguyen, Antonio Abate

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 ...

Royal Society of Chemistry2019

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

Nicola Marzari, Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti

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 ...

AMER CHEMICAL SOC2019

Koopmans-Compliant Spectral Functionals for Extended Systems

Nicola Marzari, Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti

American Physical Society2018

Screening in Orbital-Density-Dependent Functionals

Nicola Marzari, Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti

2018

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Roberto Car, Nicola Marzari, Oliviero Andreussi, Emine Küçükbenli, Ngoc Linh Nguyen, Riccardo Sabatini, Giorgia Fugallo, Lorenzo Paulatto, Matteo Cococcioni, Nicola Colonna, Iurii Timrov, Andrea Floris, Andrea Ferretti

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-functional theory, density-functional perturbation theory, and many-body per ...

Iop Publishing Ltd2017

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

Ngoc Linh Nguyen, Nicola Colonna

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 ...

Amer Physical Soc2014