Atomic and Molecular Physics

12 Mar 2026
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    Area Representative: Prof. Dr. Filipe Matusalem

    Condensed Matter Physics and Atomistic Simulation

    Development of theoretical research in Condensed Matter Physics, with emphasis on atomistic simulations of materials, in collaboration with the Semiconductor Materials and Nanotechnology Group (GMSN). Research activities employ Density Functional Theory (DFT), Molecular Dynamics, and Machine Learning Interatomic Potentials (MLIPs) to investigate the structural, electronic, thermodynamic, magnetic, and dynamical properties of materials.

    The main research topics include:

    • Two-dimensional materials and their heterostructures.

    • Structural, electronic, thermodynamic, and magnetic properties of two-dimensional and three-dimensional semiconductor alloys.

    • Perovskites for applications in solar cells and optoelectronic devices.

    • Topological insulators and quantum materials.

    • Development and application of the LDA-1/2 method for accurate prediction of semiconductor band gaps.

    • Atomistic simulations of materials, interfaces, and nanostructures using DFT, Molecular Dynamics, and machine learning techniques.

    Molecular Physics and Electronic Structure

    Development of theoretical research in Molecular Physics, in collaboration with the Theoretical Studies on Electronic Structure and Reactivity Group (ETER), focused on investigating the electronic structure, stability, and reactivity of atoms, molecules, and clusters. Research employs Quantum Chemistry methods, Density Functional Theory, and Molecular Dynamics to understand fundamental processes and develop applications in different areas of Physics and Chemistry.

    The main research topics include:

    • Molecular quantum mechanics, with emphasis on wavefunction-based electronic correlation methods and Density Functional Theory.

    • Electronic structure, spectroscopy, chemical bonding, stability, and reactivity of molecules and clusters.

    • Theoretical studies of elementary reactions, reaction mechanisms, molecular dynamics, and chemical kinetics.

    • Investigation of the catalytic and photocatalytic properties of molecules for applications in materials related to the energy transition.

    • Theoretical development of molecules with potential applications in energetic materials.

    • Studies of molecules and materials for organic semiconductors, electronic devices, and quantum technologies.

    Experimental Nanophotonics

    Development of experimental research in Nanophotonics, focusing on the control, confinement, and manipulation of light at the nanoscale through light–matter coupling, in collaboration with the Microscopic Samples Laboratory (LAM). Research investigates advanced optical and vibrational phenomena in materials using the synchrotron light infrastructure of the Brazilian Synchrotron Light Laboratory (LNLS), including Sirius.

    The main research topics include:

    • Polaritons and strong light–matter coupling phenomena.

    • Two-dimensional (2D) materials and van der Waals heterostructures.

    • Near-field optics and nanoscale optical characterization.

    • Infrared nano-spectroscopy using scattering-type scanning near-field optical microscopy (s-SNOM).

    • Synchrotron-based spectroscopy.

    • Preparation, fabrication, and characterization of microscopic samples for experiments at Sirius.

    Permanent Faculty:

    • Prof. Dr. André Jorge Carvalho Chaves: Theoretical research aimed at understanding the structural and electronic properties of solids and nanostructures; development of methodologies for the study of excited states.
    • Prof. Dr. Filipe Matusalem: Atomistic simulations aimed at understanding the structural and electronic properties of solids and nanostructures using Density Functional Theory, Molecular Dynamics, and machine learning techniques.
    • Prof. Dr. Francisco Bolivar Correto Machado: Molecular physics; electronic structure, spectroscopy, molecular kinetics, and molecular dynamics for the development of new energetic materials and organic semiconductors.
    • Prof. Dr. Ivan Guilhon Mitoso Rocha: Density Functional Theory and Many-Body Perturbation Theory in Condensed Matter Physics.
    • Prof. Dr. Lara Kuhl Teles: Theoretical research focused on understanding the structural and electronic properties of solids and nanostructures; development of methodologies for the study of excited states.
    • Prof. Dr. Luiz Fernando de Araújo Ferrão: Molecular physics; electronic structure and chemical kinetics for the development of energetic materials and energy-transition materials.
    • Prof. Dr. Marcelo Marques: Theoretical research focused on understanding the structural and electronic properties of solids and nanostructures; development of methodologies for the study of excited states.
    • Prof. Dr. Renê Felipe Keidel Spada: Molecular Dynamics and Astrochemistry.

    Collaborating Faculty:

    • Prof. Dr. Ingrid David Barcelos: Optics applied to the study of light–matter coupling in exciton–plasmon systems. Infrared nanospectroscopy at the Brazilian Synchrotron Light Laboratory (LNLS), vibrational properties of nanoscale materials, near-field optics, and polaritonic effects in two-dimensional materials.