Publications by Boris Kozinsky

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

OPTIMADE, an API for exchanging materials data

Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Boris Kozinsky, Christoph Leopold Talirz, Snehal Pramod Kumbhar, Andrius Merkys, Casper Welzel Andersen, Gian-Marco Rignanese, Matthias Scheffler

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

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

Nicola Marzari, Giovanni Pizzi, Nicolas Frank Mounet, Martin Uhrin, Andrea Cepellotti, Boris Kozinsky, Fernando Gargiulo, Christoph Leopold Talirz, Leonid Kahle, Aliaksandr Yakutovich

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

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

Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath

Giovanni Pizzi, Boris Kozinsky

The near-exponential expansion in computing resources over the last few decades has enabled a rapid increase in the capabilities of computational science, including applications to materials research. In order to harness the available resources and acceler ...

CAMBRIDGE UNIV PRESS2018

AiiDA: automated interactive infrastructure and database for computational science

Nicola Marzari, Giovanni Pizzi, Andrea Cepellotti, Boris Kozinsky, 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

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

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky

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

Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene

Nicola Marzari, Boris Kozinsky, Thibault Daniel Pierre Sohier

We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier interpolations to co ...

Amer Chemical Soc2014

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, Boris Kozinsky

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

Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

Nicola Marzari, Boris Kozinsky

First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen-substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb3 to identify the effects of substit ...

2012