Leandro Seixas Rocha, PhD

1. 

   2026 – Present

   Research Fellow

   Ilum – School of Science, CNPEM

   Brazilian Center for Research in Energy and Materials. Campinas, SP, Brazil.

   • Developed deep learning frameworks to predict electron charge and kinetic energy densities using Fourier Neural Operators (FNOs) and highly interpretable symbolic regression.
   • Engineered large-scale data pipelines to process terabytes of materials data across thousands of crystal structures and chemical compounds.
   • Achieved up to a 50× computational speedup in calculating electronic properties compared to conventional first-principles (DFT) methods.
2. 

   2025

   Research Fellow

   Institute for Theoretical Physics (IFT), UNESP

   State University of São Paulo. São Paulo, SP, Brazil.

   • Engineered machine learning models for nanoscale systems, implementing Graph Neural Networks (GNNs) to predict total energies and interatomic forces with quantum-level accuracy.
   • Optimised distributed training workflows for large-scale model convergence and efficient resource utilisation on computing clusters.
   • Scaled molecular dynamics simulations by 100×, enabling dynamic property evaluations of complex systems far beyond the size limits of standard quantum calculations.
3. 

   2016 – 2024

   Assistant Professor

   School of Engineering, Mackenzie Presbyterian University (UPM)

   São Paulo, SP, Brazil.

   • Integrated quantum mechanical modelling with machine learning, including Gradient Boosting, to interpret, predict and guide experimental laboratory discoveries.
   • Led technical direction and mentored a multidisciplinary team of up to 15 PhD researchers and graduate students, securing competitive R&D grant funding.
   • Accelerated screening and design of nanomaterials for batteries, green hydrogen generation and optical communication devices.
   • Taught undergraduate and graduate courses in Python, C++, solid-state physics, thermodynamics and nanomaterials.
4. 

   2014 – 2015

   Research Fellow

   Centre for Advanced 2D Materials (CA2DM), National University of Singapore (NUS)

   Singapore.

   • Developed computational and effective analytical models of electronic and optical phenomena in low-dimensional nanomaterials.
   • Conducted high-throughput ab initio simulations using HPC environments and quantum mechanical solvers.
   • Pioneered the discovery of a class of 2D multiferroic materials coupling magnetic and elastic order.
5. 

   2012 – 2013

   Research Assistant

   Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute (RPI)

   Troy, NY, USA.

   • Modelled interfacial electronic structures between semiconductors and topological insulators using quantum mechanical methods.
   • Derived effective Hamiltonian models for electronic couplings and interfacial boundary physics, and discovered the spin-texture proximity effect.

1. 

   2009 – 2014

   Ph.D. in Physics

   University of São Paulo (USP)

   Thesis: “Electronic Structure of Topological Insulators in Two and Three Dimensions”. Advisor: Prof. Dr. Adalberto Fazzio. São Paulo, SP, Brazil.

2. 

   2007 – 2009

   M.Sc. in Physics

   Federal University of ABC (UFABC)

   Thesis: “A study on Little Higgs models: The simplest model and its scalar singlet”. Advisor: Prof. Dr. Alex Gomes Dias. Santo André, SP, Brazil.

3. 

   2003 – 2007

   B.Sc. in Physics

   Federal University of Paraíba (UFPB)

   Project: “A quantum mechanical approach to neutrino oscillations”. Advisor: Prof. Dr. Carlos Antônio de Sousa Pires. João Pessoa, PB, Brazil.

Courses taught across undergraduate and graduate programmes.

• FAPESP Dec 2025 – Nov 2030

  2D Materials: Synthesis, Characterization, Theory, and Devices

  Thematic Project Grant · Grant 23/13081-0 · Coordinator: Rodrigo Barbosa Capaz

• CNPq Coordinator Mar 2024 – Feb 2027

  High-Entropy Alloy Nanoparticles: Fundamentals and Applications

  Research Productivity Scholarship, PQ-2 · Grant 308928/2023-7

• FAPESP Coordinator Mar 2023 – Feb 2025

  Intelligible High-Entropy Materials: Developing Models, Data and Applications

  Regular Research Grant · Grant 22/14549-3

• CNPq Dec 2022 – Dec 2027

  INCT Materials Informatics

  National Institute for Science and Technology · Grant 406447/2022-5 · Coordinator: Adalberto Fazzio

• MackPesquisa Coordinator Feb 2022 – Jul 2023

  2D Piezoelectric Materials for Mechanical Nanosensors

  Research Grant · Grant 221018

• CNPq Coordinator Mar 2021 – Feb 2024

  Complex 2D Materials for Energy Storage Applications

  Research Productivity Scholarship, PQ-2 · Grant 311324/2020-7

• CNPq Coordinator 2018 – 2021

  Discovery and Design of 2D Piezoelectric Materials: A First-Principles Perspective

  Universal Project Grant · Grant 408525/2018-5

• CNPq Coordinator Mar 2018 – Feb 2021

  Electronic structure of 2D materials for energy applications

  Research Productivity Scholarship, PQ-2 · Grant 306422/2017-4