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Quantum Simulation Group (QSG) is a research group in computational modeling and materials simulation through first-principles methods. The group is part of MackGraphe (Graphene and Nanomaterials Research Center), Mackenzie Presbyterian University. Led by Prof. Leandro Seixas, the group aims to develop the research area of modeling and computational simulation at MackGraphe, discovering and characterizing novel materials for emerging technologies in nanotechnology.


2D Materials

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One of the main research topics of our group is the study of fundamental physical properties of novel 2D materials, such as electronic, mechanical, magnetic, optical and vibrational properties. In particular, the electronic properties of new 2D materials are investigated in order to deeply understand quantum phenomena such as topological phases of matter, electric polarization effects (piezoelectricity and ferroelectricity) and magnetic orders. From this more in-depth understanding, we can make modifications in these 2D materials to increase the stability of the material, or a desired physical property.


Energy Applications

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Some materials are studied in our group for potential applications in renewable energies and sensors. These researches are focused on two applications: i) materials for hydrogen evolution reaction; ii) piezoelectric materials for power nanogenerators for flexible and wearable devices. Especially in these research topics, the lab acts in collaboration with experimental groups within the MackGraphe research center.


Quantum Computer Simulation

Quantum computing concept. Circuit and qubits in background. 3D

We intend to employ quantum algorithms as Quantum Phase Estimation (QPE) and Variational Quantum Eigensolver (VQE) in noisy intermediate-scale quantum (NISQ) computer to simulate electronic properties of solid-states systems and large molecules. These quantum simulations make use of quantum advantage of quantum algorithms to scale atomistic systems for various possible applications.