Publications by Nicola Marzari

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Open access to research data is increasingly important for accelerating research. Grant authorities therefore request detailed plans for how data is managed in the projects they finance. We have recently developed such a plan for the EU H2020 BIG-MAP proje ...

Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction mechanism on irid ...

Skutterudites are crystals with a cagelike structure that can be augmented with filler atoms ("rattlers"), usually leading to a reduction in thermal conductivity that can be exploited for thermoelectric applications. Here, we leverage the recently introduc ...

Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in a ...

Two-dimensional(2D) materials are among the most promising candidatesfor beyond-silicon electronic, optoelectronic, and quantum computingapplications. Recently, their recognized importance sparked a pushto discover and characterize novel 2D materials. With ...

Many-body Green's functions encode all the properties and excitations of interacting electrons. While these are challenging to be evaluated accurately on a classical computer, recent efforts have been directed toward finding quantum algorithms that may pro ...

Using accurate first-principles calculations based on many-body perturbation theory, we predict that two-dimensional MoS2 hosts edge excitons with universal character, intrinsic to the existence of edges and lying well below the onset of bulk features. The ...

Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or density-functional theory different single-determinant solutions lead to diffe ...

Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited experience in (and time ...

Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic geometry, typically decomposed into local atomic environments. This approach, while well-suited for machine-learned interatomic pot ...

Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic semiconductors has ...

The need to interpret ultraviolet photoemission data strongly motivates the refinement of first-principles techniques that are able to accurately predict spectral properties. In this work, we employ Koopmans-compliant functionals, constructed to enforce pi ...

One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires to few-atom atomic chains, these can all display unique electronic properties and great potential for next-generation applications. Exfol ...

We propose a novel helical crystal lattice model for chiral and achiral carbon nanotubes (CNTs) where the unit cell and the helical crystal vector are defined in a unique and systematic manner for arbitrary CNTs. The small unit cell of this helical crystal ...

The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon ...

Two-dimensional superconductors attract great interest both for their fundamental physics and for their potential applications, especially in the rapidly growing field of quantum computing. Despite intense theoretical and experimental efforts, materials wi ...

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...

Contact less electrostatic force microscopy (EFM) and dielectric force microscopy (DFM) are demonstrated to be very powerful tools of characterizing the electronic properties of individual single-walled carbon nanotubes (SWCNTs). Taking the advantages of t ...

Ever since the novel quantum Hall effect in bilayer graphene was discovered, and explained by a Berry phase of 2 pi [K. S. Novoselov et al., Nat. Phys. 2, 177 (2006)], it has been widely accepted that the low-energy electronic wave function in this system ...

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials LixMn2O4 and LixMn1.5Ni0.5O4 are ...

Nicola Marzari

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Data Management Plans: the Importance of Data Management in the BIG-MAP Project[**]

Operando XANES from first-principles and its application to iridium oxide

Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites

AiiDA: automated interactive infrastructure and database for computational science

Expansion of the Materials Cloud 2D Database

One-particle Green's functions from the quantum equation of motion algorithm

Intrinsic edge excitons in two-dimensional MoS2

The energy landscape of magnetic materials

AiiDAlab - an ecosystem for developing, executing, and sharing scientific workflows

Spectral operator representations

Donor and acceptor levels of organic photovoltaic compounds from first principles

First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals

Searching for the Thinnest Metallic Wire

A Natural Helical Crystal Lattice Model for Carbon Nanotubes

Common workflows for computing material properties using different quantum engines

Prediction of Phonon-Mediated Superconductivity with High Critical Temperature in the Two-Dimensional Topological Semimetal W2N3

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Covalently Functionalized Metallic Single-Walled Carbon Nanotubes Studied Using Electrostatic Force Microscopy and Dielectric Force Microscopy

Berry phase and pseudospin winding number in bilayer graphene

Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials