Publications by Giovanni Pizzi

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

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

Autonomous Battery Optimization by Deploying Distributed Experiments and Simulations

Giovanni Pizzi, Francisco Fernando Ramirez

Non-trivial relationships link individual materials properties to device-level performance. Device optimization therefore calls for new automation approaches beyond the laboratory bench with tight integration of different research methods. This study demon ...

2024

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

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

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

Nicola Marzari, Giovanni Pizzi, Sara Bonella, Kristjan Eimre

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

Jupyter widgets and extensions for education and research in computational physics and chemistry

Giovanni Pizzi, Sara Bonella, Kristjan Eimre, Dou Du

Interactive notebooks are a precious tool for creating graphical user interfaces and teaching materials. Python and Jupyter are becoming increasingly popular in this context, with Jupyter widgets at the core of the interactive functionalities. However, whi ...

2024

OSSCAR, an open platform for collaborative development of computational tools for education in science

Giovanni Pizzi, Sara Bonella, Dou Du

In this paper we present the Open Software Services for Classrooms and Research (OSSCAR) platform. OSSCAR provides an open collaborative environment to develop and access educational resources in the form of web applications, for which various deployment m ...

ELSEVIER2023

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

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Miki Bonacci, Junfeng Qiao, Andrea Ferretti

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

NATURE PORTFOLIO2023

Shared metadata for data-centric materials science

Tristan Bereau, Gian-Marco Rignanese, Giovanni Pizzi, Ronald Earle Miller, Matthias Scheffler, Carsten Baldauf

The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-data prin ...

Nature Portfolio2023

Brokering between tenants for an international materials acceleration platform

Giovanni Pizzi, Ivano Eligio Castelli, Francisco Fernando Ramirez

The efficient utilization of resources in accelerated materials science necessitates flexible, reconfigurable software-defined research workflows. We demonstrate a brokering approach to modular and asynchronous research orchestration to integrate multiple ...

CELL PRESS2023

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Sebastiaan Philippe Huber, Nicola Marzari, Giovanni Pizzi, Austin Jacob Zadoks, Kristjan Eimre, Marnik Bercx

Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each ...

2023

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

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

Nicola Marzari, Giovanni Pizzi, Michele Ceriotti, Max David Veit, Michele Kotiuga

Modeling ferroelectric materials from first principles is one of the successes of density-functional theory and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic equilibrium that driv ...

NATURE PORTFOLIO2022

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky, Michele Kotiuga

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

AMER PHYSICAL SOC2022

Machine-learning accelerated identification of exfoliable two-dimensional materials

Giovanni Pizzi, Kumar Varoon Agrawal, Mohammad Tohidivahdat

Two-dimensional (2D) materials have been a central focus of recent research because they host a variety of properties, making them attractive both for fundamental science and for applications. It is thus crucial to be able to identify accurately and effici ...

IOP Publishing Ltd2022

Shear and Breathing Modes of Layered Materials

Nicola Marzari, Giovanni Pizzi, Marco Gibertini

Layered materials (LMs), such as graphite, hexagonal boron nitride, and transition-metal dichalcogenides, are at the center of an ever-increasing research effort, due to their scientific and technological relevance. Raman and infrared spectroscopies are ac ...

AMER CHEMICAL SOC2021

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

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, Ivano Eligio Castelli, 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