Publications by Nicola Colonna

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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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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, ...

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 ...

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 ...

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 ...

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 ...

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 ...

Nicola Colonna

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

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

Koopmans Spectral Functionals in Periodic Boundary Conditions

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

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

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

Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskite Nanocrystals

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

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

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

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

Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW

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

Electronic Structure of Water from Koopmans-Compliant Functionals

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

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