Giovanni Pizzi

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Related publications (43)

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

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

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

Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Nicolas Frank Mounet, 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, Michele Ceriotti, Giovanni Pizzi, Michele Kotiuga, Max David Veit

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, Michele Kotiuga, Boris Kozinsky

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

Kumar Varoon Agrawal, Giovanni Pizzi, 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

Berend Smit, Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Marnik Bercx, Austin Jacob Zadoks, Kristjan Eimre, Samuel Poncé, Aliaksandr Yakutovich, Sebastiaan Philippe Huber

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, Marnik Bercx, Samuel Poncé, Christoph Leopold Talirz, Francisco Fernando Ramirez

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, Ivano Eligio Castelli

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

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