Publications de Giovanni Pizzi

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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 ...

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 ...

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 ...

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. ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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. ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Giovanni Pizzi

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

Workflow Engineering in Materials Design within the BATTERY 2030+Project

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

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

OPTIMADE, an API for exchanging materials data

Automated mixing of maximally localized Wannier functions into target manifolds

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

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

Wannier90 as a community code: new features and applications

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

Engineering polar discontinuities in honeycomb lattices

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

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

AiiDA: automated interactive infrastructure and database for computational science

Expansion of the Materials Cloud 2D Database

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

Common workflows for computing material properties using different quantum engines

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

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

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