"LSQUANT for efficient quantum transport simulation of material properties"

Abstract:

In this session, we introduce LSQUANT, a new simulation framework developed at the Catalan Institute of Nanoscience and Nanotechnology. LSQUANT significantly simplifies the user interface and software interconnections for scientific modeling, paving the way for end-to-end simulations from atomic positions to technologically relevant electronic properties. We will demonstrate how to use the platform for concrete examples, including the integration of density functional theory (DFT), ab initio methods, and quantum transport simulations. Participants will also have the opportunity to join the beta testing program, where they can explore and leverage the early release of this framework.

Bio:

Dr. Jose H. Garcia earned his PhD from the Federal University of Rio de Janeiro in 2015. He has been a researcher at the Catalan Institute of Nanoscience and Nanotechnology (ICN2) since 2016. In 2021, he was awarded an ERC Starting Grant for his project AI4SPIN, which focuses on using artificial intelligence to optimize and discover model materials for spintronics. His current work centers on leveraging large language models and heuristic optimization techniques to automate material development workflows.

Instructions for students:

Students interested in participating should send me an email, in case I have to provide early access to the application.