Publications de Nicola Colonna

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

Amer Chemical Soc2024

Ultrafast frustration breaking and magnetophononic driving of singlet excitations in a quantum magnet

Bruce Normand, Nicola Colonna, Christian Rüegg

Ideal magnetic frustration forms the basis for the emergence of exotic quantum spin states that are entirely nonmagnetic. Such singlet spin states are the defining feature of the Shastry-Sutherland model, and of its faithful materials realization in the qu ...

2023

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

Nicola Colonna, Neeraj Kumar, Vladimir N. Strocov

The microscopic mechanism of heavy band formation, relevant for unconventional superconductivity in CeCoIn5 and other Ce-based heavy fermion materials, depends strongly on the efficiency with which f electrons are delocalized from the rare earth sites and ...

NATURE PORTFOLIO2023

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

Atomic-Level Description of Thermal Fluctuations in Inorganic LeadHalide Perovskites

Alfredo Pasquarello, Majed Chergui, Nicola Colonna, Oliviero Cannelli, Michele Puppin, Ludmila Maria Diniz Leroy

A comprehensive microscopic description of thermally induceddistortions in lead halide perovskites is crucial for their realistic applications, yetstill unclear. Here, we quantify the effects of thermal activation in CsPbBr3nanocrystals across length scale ...

AMER CHEMICAL SOC2022

Nanoscale-Resolved Surface-to-Bulk Electron Transport in CsPbBr3 Perovskite

Marco Grioni, Majed Chergui, Alberto Crepaldi, Nicola Marzari, Nicola Colonna, Gianmarco Gatti, Serhii Polishchuk, Michele Puppin

Describing the nanoscale charge carrier transport at surfaces and interfaces is fundamental for designing highperformance optoelectronic devices. To achieve this, we employ time-and angle-resolved photoelectron spectroscopy with ultraviolet pump and extrem ...

AMER CHEMICAL SOC2022

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nicola Marzari, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

Nicola Marzari, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott

Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the ...

AMER PHYSICAL SOC2022

Design of the third-generation lead-based neutron spallation target for the neutron time-of-flight facility at CERN

Roland Logé, Nicola Colonna, Raffaele Esposito

The neutron time-of-flight (n_TOF) facility at the European Laboratory for Particle Physics (CERN) is a pulsed white-spectrum neutron spallation source producing neutrons for two experimental areas: the Experimental Area 1 (EAR1), located 185 m horizontall ...

2021

Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskite Nanocrystals

Majed Chergui, Giulia Fulvia Mancini, Andre Al Haddad, Thomas Charles Henry Rossi, Nicola Colonna, Dominik Kinschel, James Michael Budarz, Oliviero Cannelli, Michele Puppin, Ludmila Maria Diniz Leroy

The development of next-generation perovskite-based optoelectronic devices relies critically on the understanding of the interaction between charge carriers and the polar lattice in out-of-equilibrium conditions. While it has become increasingly evident fo ...

2021

Gas Transport across Carbon Nitride Nanopores: A Comparison of van der Waals Functionals against the Random-Phase Approximation

Nicola Marzari, Nicola Colonna, Kumar Varoon Agrawal, Davide Campi

C2N is an ordered two-dimensional carbon nitride with a high density (1.7 x 10 14 cm(-2)) of 3.1 angstrom-sized nanopores, making it promising for highflux gas sieving for energy-efficient He and H-2 purification. Herein, we discuss the accurate calculatio ...

AMER CHEMICAL SOC2021

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

Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr3

Marco Grioni, Majed Chergui, Alberto Crepaldi, Nicola Marzari, Nicola Colonna, Gianmarco Gatti, Serhii Polishchuk, Thomas Roland Barillot, Michele Puppin, Riccardo De Gennaro, Matthias Wolf

Lead-halide perovskite (LHP) semiconductors are emergent optoelectronic materials with outstanding transport properties which are not yet fully understood. We find signatures of large polaron formation in the electronic structure of the inorganic LHP CsPbB ...

AMER PHYSICAL SOC2020

Efficient Kr/Xe separation from triangular g-C(3)N(4)nanopores, a simulation study

Nicola Marzari, Nicola Colonna, Kumar Varoon Agrawal, Davide Campi, Luis Francisco Villalobos Vazquez de la Parra

Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 x 10(14)pores per cm(2)) of triangular-shaped nanopores of similar to 0.34 nm diameter. Here, ...

Royal Society of Chemistry2020

Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW

Paolo Umari, Nicola Marzari, Nicola Colonna

The Bethe Salpeter equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron hole interactions. As input, BSE calculations require single-particle states, quasiparticle energy levels, and t ...

AMER CHEMICAL SOC2019

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

Molecular bonding with the RPAx: From weak dispersion forces to strong correlation

Nicola Colonna

In a recent paper [Phys. Rev. B 90, 125102 ( 2014)], we showed that the random phase approximation with exchange (RPAx) gives accurate total energies for a diverse set of systems including the high and low density regime of the homogeneous electron gas, th ...

Amer Physical Soc2016