The Computational Physics area of the Nano group is spearheaded by Professors Ronaldo Batista, Alan Barros de Oliveira, and Matheus J. S. Matos. Our team is dedicated to advancing the fields of Electronic Structure and Molecular Dynamics, with applications spanning molecules, materials, and nanostructures. Our research centers on the use of computational simulation techniques to understand and predict the properties of complex systems at the atomic and molecular levels. By leveraging state-of-the-art methodologies, we aim to provide insights that are often inaccessible through experimental approaches alone. We investigate the electronic properties of various materials and molecules, employing methods such as Density Functional Theory (DFT) to explore their electronic configurations and potential applications in technology and industry. Our work in molecular dynamics involves simulating the physical movements of atoms and molecules over time. This allows us to study the behavior of systems under different conditions, providing crucial information on their stability, reactions, and interactions. The applications of our research are vast and impactful, including:
- 2D Materials: Exploring the properties and applications of two-dimensional materials such as graphene, transition metal dichalcogenides (TMDs), and magnetic materials. These materials offer unique electronic, optical, and magnetic properties that are crucial for next-generation technologies.
- Self-Organized Systems: Studying the behavior of self-organizing systems on different surfaces to understand their formation, stability, and potential applications in areas such as catalysis and sensor technology.
- Nanotechnology: Designing and optimizing nanostructures for applications in electronics, photonics, and materials science.
- Materials Science: Investigating new materials with desirable electronic, mechanical, and thermal properties.
- Biophysics: Understanding the molecular basis of biological processes and interactions, aiding in drug discovery and biomaterials development.
- Organic Electronics: Developing and optimizing organic molecules for use in solar cells. By studying the electronic and structural properties of these organic materials, we aim to enhance the efficiency and stability of organic photovoltaic cells, contributing to the advancement of sustainable energy technologies.
Collaboration and Innovation
We believe in the power of collaboration, both within our group and with external partners. By fostering a collaborative environment, we combine diverse expertise and perspectives to push the boundaries of computational physics and molecular dynamics.
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Collaborations with Experimental Physicists: Our group actively collaborates with experimental researchers in the fields of materials science, nanotechnology, and other related areas. These partnerships allow us to validate our computational models with empirical data, refine our simulations, and accelerate the development of innovative solutions.
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Industry Partnerships: We engage with industry partners to translate our research into practical applications. Collaborations with companies in sectors such as electronics, energy, and biotechnology enable us to address real-world challenges and drive technological advancements. By working closely with industry, we ensure that our research has a tangible impact on society and the economy.
Our ultimate goal is to contribute to scientific knowledge and technological advancement, driving innovations that address real-world challenges.
Computational Infrastructure
Our research is supported by a robust computational infrastructure. We operate a Beowulf cluster equipped with an OpenPBS queueing system and CentOS operating system. The cluster consists of approximately 40 computational nodes of varying computational power, ranging from machines with 4 cores to those with 128 cores. This infrastructure enables us to perform large-scale simulations and complex calculations efficiently, supporting the advanced computational needs of our diverse research projects.
Our ultimate goal is to contribute to scientific knowledge and technological advancement, driving innovations that address real-world challenges.
For more information about our research, publications, and opportunities for collaboration, please contact us. Join us in exploring the fascinating world of computational simulation and molecular dynamics.