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Nicola Marzari

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Publications associées (234)

Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

Sebastiaan Philippe Huber, Nicola Marzari, Giovanni Pizzi, Martin Uhrin

Over the last two decades, the field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pillars of the scientific discovery process. This has necessitated the developmen ...

2020

Large-scale synthesis of crystalline g-C3N4 nanosheets and high-temperature H-2 sieving from assembled films

Mounir Driss Mensi, Emad Oveisi, Nicola Marzari, Kumar Varoon Agrawal, Davide Campi, Luis Francisco Villalobos Vazquez de la Parra, Zahra Nadizadeh

Poly(triazine imide) (PTI), a crystalline g-C3N4, hosting two-dimensional nanoporous structure with an electron density gap of 0.34 nm, is highly promising for high-temperature hydrogen sieving because of its high chemical and thermal robustness. Currently ...

AMER ASSOC ADVANCEMENT SCIENCE2020

Automated high-throughput Wannierisation

Nicola Marzari, Giovanni Pizzi, Antimo Marrazzo

Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging simulations. At ...

2020

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Nicola Marzari, Matteo Cococcioni, Iurii Timrov, Andrea Floris

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...

AMER PHYSICAL SOC2020

Solvent-Aware Interfaces in Continuum Solvation

Nicola Marzari, Oliviero Andreussi, Nicolas Georg Hörmann, Francesco Nattino

Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key ingredient of co ...

AMER CHEMICAL SOC2019

SIMPLE code: Optical properties with optimal basis functions

Paolo Umari, Nicola Marzari, Gianluca Prandini

We present SIMPLE, a code developed to calculate optical properties of metallic and insulating extended systems using the optimal basis method originally proposed by E.L. Shirley in 1996. Two different approaches for the evaluation of the complex dielectri ...

ELSEVIER SCIENCE BV2019

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

Unified theory of thermal transport in crystals and glasses

Nicola Marzari, Michele Simoncelli

Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry heat, as first discussed by Peierls, while in glasses the lack of periodicity ...

NATURE PUBLISHING GROUP2019

Unsupervised landmark analysis for jump detection in molecular dynamics simulations

Nicola Marzari, Leonid Kahle, Boris Kozinsky, Albert Daniel Musaelian

Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for r ...

AMER PHYSICAL SOC2019

High-throughput searches for novel two-dimensional materials and solid-state Li-ion conductors

Nicola Marzari

AMER CHEMICAL SOC2019

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

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

Nicola Marzari, Oliviero Andreussi, Francesco Nattino, Matthew Truscott

Continuum electrolyte models represent a practical tool to account for the presence of the diffuse layer at electrochemical interfaces. However, despite the increasing popularity of these in the field of materials science, it remains unclear which features ...

AMER INST PHYSICS2019

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

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Nicola Marzari, Oliviero Andreussi, Nicolas Georg Hörmann

We discuss grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments. Water is represented using implicit solvation, here via the self-c ...

AMER INST PHYSICS2019

Photorealistic modelling of metals from first principles

Nicola Marzari, Gian-Marco Rignanese, Gianluca Prandini

The colours of metals have attracted the attention of humanity since ancient times, and coloured metals, in particular gold compounds, have been employed for tools and objects symbolizing the aesthetics of power. In this work, we develop a comprehensive fr ...

Springer2019

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Ulrich Aschauer, Nicola Marzari, Matteo Cococcioni, Iurii Timrov

We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard parameters computed via linear response theory. The formation of a defect locally ...

AMER PHYSICAL SOC2019

The 2019 materials by design roadmap

Alfred Ludwig, Vladan Stevanovic, James Murphy, Nicola Marzari, Anubhav Jain

Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesi ...

IOP PUBLISHING LTD2019

Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets

Nicola Marzari, Davide Campi

Liquid phase exfoliation is a commonly used method to produce 2D nanosheets from a range of layered crystals. However, such nanosheets display broad size and thickness distributions and correlations between area and thickness, issues that limit nanosheet a ...

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

Enhanced Electron-Phonon Interaction in Multivalley Materials

Helmuth Berger, Nicola Marzari, Evgeniy Ponomarev, Marco Gibertini, Thibault Daniel Pierre Sohier

We report a combined experimental and theoretical investigation that reveals a new mechanism responsible for the enhancement of electron-phonon coupling in doped semiconductors in which multiple inequivalent valleys are simultaneously populated. Using Rama ...

American Physical Society2019

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