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Nicola Marzari

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Publications associées (224)

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Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...

AMER CHEMICAL SOC2019

Wigner Formulation of Thermal Transport in Solids

Nicola Marzari, Michele Simoncelli

Two different heat-transport mechanisms are discussed in solids. In crystals, heat carriers propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann transport equation for phonon wave packets. In glasses, instead, carriers ...

American Physical Society2022

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

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

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

Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions

Nicola Marzari

Despite considerable efforts, accurate computations of electron-phonon and carrier transport properties of low-dimensional materials from first principles have remained elusive. By building on recent advances in the description of long-range electrostatics ...

Amer Physical Soc2023

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Nicola Marzari, Matteo Cococcioni

Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...

Amer Physical Soc2014

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Alfredo Pasquarello, Nicola Marzari, Francesco Ambrosio, Oliviero Andreussi, Zhendong Guo

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...

2019

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

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

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

Structure Evolution of Graphitic Surface upon Oxidation: Insights by Scanning Tunneling Microscopy

Nicola Marzari, Kumar Varoon Agrawal, Mounir Driss Mensi, Shiqi Huang, Shaoxian Li, Kuang-Jung Hsu, Mojtaba Chevalier, Mohammad Tohidivahdat

Oxidation of graphitic materials has been studied for more than a century to synthesize materials such as graphene oxide, nanoporous graphene, and to cut or unzip carbon nanotubes. However, the understanding of the early stages of oxidation is limited to t ...

AMER CHEMICAL SOC2022

Electronic-structure methods for materials design

Nicola Marzari

Simulations can be used to accelerate the characterization and discovery of materials. Here we Review how electronic-structure methods such as density functional theory work, what properties they can be used to predict and how they can be used to design ma ...

NATURE RESEARCH2021

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

Nicola Marzari

First-principles molecular dynamics simulations have been employed to analyse the proton diffusion in cubic BaZrO3 perovskite at 1300 K. A non-linear effect on the proton diffusion coefficient arising from an applied isometric strain up to 2 % of the latti ...

Springer2016

A High-Throughput Computational Study Driven by the AiiDA Materials Informatics Framework and the PAULING FILE as Reference Database

Nicola Marzari, Giovanni Pizzi, Nicolas Frank Mounet, Martin Uhrin

Confronted with the explosion of computing power and the vast quantities of materials data thus produced, Gray proposed in 2009 the “Fourth Paradigm of Science: Data-Intensive Discovery through Data Exploration (eScience)" [Gray, J. (2009). The Fourth Para ...

Wiley-VCH2019

High-throughput screening of Weyl semimetals

Nicola Marzari, Davide Campi, Davide Grassano

Topological Weyl semimetals represent a novel class of nontrivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space. These crossings give rise to low -energy properties akin to those of Weyl fermi ...

Amer Physical Soc2024

Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba0.5Sr0.5Co0.8Fe0.2O2+delta and PrBaCo2O5+delta

Nicola Marzari

It is shown that producing PrBaCo2O5+delta and Ba0.5Sr0.5Co0.8Fe0.2O2+delta nanoparticle by a scalable synthesis method leads to high mass activities for the oxygen evolution reaction (OER) with outstanding improvements by 10x and 50x, respectively, compar ...

WILEY-V C H VERLAG GMBH2018

Artificial Intelligence for Advanced Functional Materials: Exploring Current and Future Directions

Nicola Marzari

This perspective addresses the topic of harnessing the tools of artificial intelligence (AI) for boosting innovation in functional materials design and engineering as well as discovering new materials for targeted applications in energy storage, biomedicin ...

IOP Publishing Ltd2025

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

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

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

Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3

Nicola Marzari, Marco Gibertini, Antimo Marrazzo

We report high-resolution angle-resolved photoemission measurements on single crystals of Pt2HgSe3 grown by high-pressure synthesis. Our data reveal a gapped Dirac nodal line whose (001) projection separates the surface Brillouin zone in topological and tr ...

AMER PHYSICAL SOC2020

Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides

Nicola Marzari, Marco Gibertini

We present an ab initio study of the spin-resolved optical conductivity of two-dimensional (2D) group-VIB transition-metal dichalcogenides (TMDs). We carry out fully relativistic density-functional-theory calculations combined with maximally localized Wann ...

Amer Physical Soc2014

Effective calculation of the Green's function in the time domain on near-term quantum processors

Nicola Marzari, Francesco Libbi

We propose an improved quantum algorithm to calculate the Green's function through real-time propagation, and use it to compute the retarded Green's function for the two-, three-, and four-site Hubbard models. This protocol significantly reduces the number ...

AMER PHYSICAL SOC2022

Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies

Nicola Marzari, Nicéphore Arthur François Bonnet

The electrochemical factors that control the interaction of a chemisorbed molecule under potential bias are identified by considering the vibrational response of carbon monoxide on a platinum electrode from first principles. Using three complementary appro ...

Pergamon-Elsevier Science Ltd2014

Green's function embedding using sum-over-pole representations

Nicola Marzari, Tommaso Chiarotti

In Green's function theory, the total energy of an interacting many-electron system can be expressed in a variational form using the Klein or Luttinger-Ward functionals. Green's function theory also naturally addresses the case where the interacting system ...

2024