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Giovanni Pizzi

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Related publications (42)

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BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Nicola Marzari, Giovanni Pizzi

We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved i ...

Elsevier Science Bv2014

Workflow Engineering in Materials Design within the BATTERY 2030+Project

Sebastiaan Philippe Huber, Giovanni Pizzi, Leonid Kahle

In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High-throughput simulations increasingly aid researchers in selecting the most promising materials for experimental studies or by ...

WILEY-V C H VERLAG GMBH2021

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

Giovanni Pizzi

This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure (ES) methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Eac ...

IOP Publishing Ltd2024

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Nicola Marzari, Giovanni Pizzi, Sara Bonella, Kristjan Eimre, Jusong Yu, Johannes Pieter Bergsma

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. ...

Royal Soc Chemistry2024

OPTIMADE, an API for exchanging materials data

Nicola Marzari, Gian-Marco Rignanese, Giovanni Pizzi, Martin Uhrin, Snehal Pramod Kumbhar, Christoph Leopold Talirz, Casper Welzel Andersen

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v ...

NATURE PORTFOLIO2021

Automated mixing of maximally localized Wannier functions into target manifolds

Nicola Marzari, Giovanni Pizzi, Junfeng Qiao

Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurate ...

Nature Portfolio2023

An updated version of BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Nicola Marzari, Giovanni Pizzi

BoltzWann is a code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved in ...

Elsevier Science Bv2014

Quantifying electronic and geometric effects on the activity of platinum catalysts for water-gas shift

Giovanni Pizzi

The unique catalytic activity of small nanoparticles can be attributed to their distinctive electronic structure and/or their ability to expose sites with a unique geometry. Quantifying and distinguishing the contributions of these effects to catalytic per ...

2025

Wannier90 as a community code: new features and applications

Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Hyungjun Lee, Daniel John Gilles Marchand, Antimo Marrazzo, Samuel Poncé, Junfeng Qiao

Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representi ...

2020

A bridge between trust and control: computational workflows meet automated battery cycling

Sebastiaan Philippe Huber, Corsin Battaglia, Nicola Marzari, Giovanni Pizzi, Loris Ercole, Francisco Fernando Ramirez

Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by full control of the data gathering process. In this work, we demonstrate tooling which bridges these two aspects, and illustrate its u ...

Royal Society of Chemistry2024

Engineering polar discontinuities in honeycomb lattices

Nicola Marzari, Giovanni Pizzi, Marco Gibertini

Unprecedented and fascinating phenomena have been recently observed at oxide interfaces between centrosymmetric cubic materials, where polar discontinuities can give rise to polarization charges and electric fields that drive a metal-insulator transition a ...

Nature Publishing Group2014

Virtual Computational Chemistry Teaching Laboratories-Hands-On at a Distance

Nicola Marzari, Giovanni Pizzi, Iurii Timrov, Christoph Leopold Talirz, Francisco Fernando Ramirez, Samuel Poncé, Marnik Bercx

The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online, necessitating adaptation to the digital platform. The biggest impact was to the practical component of the chemistry curriculum-the so-called wet lab. ...

AMER CHEMICAL SOC2021

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

Nicola Marzari, Giovanni Pizzi, Martin Uhrin

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 ...

WILEY-V C H VERLAG GMBH2021

Expansion of the Materials Cloud 2D Database

Nicolas Frank Mounet, Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Davide Campi

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 ...

AMER CHEMICAL SOC2023

AiiDA: automated interactive infrastructure and database for computational science

Nicola Marzari, Andrea Cepellotti, Giovanni Pizzi, Riccardo Sabatini

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 ...

Elsevier Science Bv2016

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

Nicola Marzari, Giovanni Pizzi, Aliaksandr Yakutovich, Berend Smit, Christoph Leopold Talirz, Casper Welzel Andersen, Carl Simon Adorf, Dou Du

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 ...

ELSEVIER2021

Common workflows for computing material properties using different quantum engines

Sebastiaan Philippe Huber, Nicola Marzari, Gian-Marco Rignanese, Giovanni Pizzi, Aliaksandr Yakutovich, Berend Smit, Martin Uhrin, Conrad Johnston, Austin Jacob Zadoks, Samuel Poncé, Kristjan Eimre, Marnik Bercx, Christopher John Sewell

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 ...

2021

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

Sebastiaan Philippe Huber, Nicolas Frank Mounet, Nicola Marzari, Fernando Gargiulo, Andrea Cepellotti, Giovanni Pizzi, Leonid Kahle, Aliaksandr Yakutovich, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Christoph Leopold Talirz, Elsa Passaro, Conrad Johnston, Casper Welzel Andersen, Carl Simon Adorf, Francisco Fernando Ramirez

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 ...

2020

Methods for engineering polar discontinuities in non-centrosymmetric honeycomb lattices and devices including a two-dimensional insulating material and a polar discontinuity of electric polarization

Nicola Marzari, Giovanni Pizzi, Marco Gibertini

The present invention relates to a device comprising a two-dimensional component, the two-dimensional component including at least one two-dimensional insulating material and including a polar discontinuity of the electric polarization. The present inventi ...

2016

Effect of C-face 4H-SiC(0001) deposition on thermopower of single and multilayer graphene in AA, AB and ABC stacking

Giovanni Pizzi

The Seebeck coefficient in multilayer graphene is investigated within the density-functional theory, using the semiclassical Boltzmann equations and interpolating the bands in a maximally-localized Wannier functions basis set. We compare various graphene s ...

2014