Experience

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  Lawrence livermore national laboratory

  Nov 2013 - Aug 2014

  Student intern

  As an intern at LLNL, I developed a C++ driver code for the Qbox software, to perform first-principles replica-exchange Molecular Dynamics simulations of water.

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  Sissa

  Nov 2014 - Oct 2018

  Phd student in theory and simulation of materials

  During my PhD in the Condensed Matter group, I worked on the simulation of disordered materials, focusing on heat transport.One of my biggest achievements was the design of a new efficient statistical estimator for transport coefficients, from the cepstral analysis of molecular dynamics data, inspired by stochastic time-series and spectral analysis methods.• Main developer and maintainer of the SporTran open-source Python package (https://github.com/sissaschool/sportran), which has become quite popular in the MD community.• Software development & extension of scientific simulation software.• Presentation at international conferences & workshops Show less

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  Epfl (école polytechnique fédérale de lausanne)

  Jan 2019 - Oct 2022

  Postdoctoral researcher

  My research in the group of Theory and Simulations of Materials aimed at the computational discovery & modeling of novel (solid-state electrolytes) materials for battery applications. • High-throughput computational screening of large experimental databases.• Interaction with industrial partners (Solvay) to guide synthesis efforts: 2 patents filed.• Atomistic simulations of materials (e.g. Molecular Dynamics, classical/quantum/hybrid models) and data analysis to characterize and optimize materials properties, at various levels of accuracy and cost.• Design of automated workflows with data provenance (orchestrated by AiiDA https://www.aiida.net)• Development and contribution to complex scientific Python codes, and design of new algorithms.• Data analysis and visualization.• Student mentor and teaching assistant.I was also part of the BIG-MAP Battery2030+ EU research initiative. • Collaboration with Empa on integrating automated robotic experiments into materials discovery workflows driven by physics or data-based modeling.• Developed automated AiiDAlab workflows and a custom GUI to orchestrate battery cycling experiments. Show less

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  Microsoft

  Jun 2023 - Nov 2024

  Software & devops engineer - microsoft azure quantum & ai for science

  I was part of the Azure Quantum HPC team that designed and maintained the Azure Quantum Elements (AQE) science platform, offering computational solutions for chemistry and materials science.I was the main responsible for managing and deploying scientific simulation software on AQE. My responsibilities included:• Deploy and co-design HPC infrastructure solutions for computational chemistry and materials science workloads on Azure.• Build, containerize, optimize, benchmark, test and deploy computational software on the cloud, such as LAMMPS, GROMACS, Quantum ESPRESSO.• Integration with automated workflows, Azure pipelines, and Azure resources to streamline deployment and testing.• Communicate with end users and platform engineers. Monitor system event logs, determine cause of errors and troubleshoot them. Provide technical support to customers. Show less