Computational methods in the age of materials informatics: discovery and design of novel 2d compounds

• Grant number: 21/10714-7
• Support Opportunities: Scholarships abroad - Research Internship - Scientific Initiation
• Start date: February 01, 2022
• End date: May 31, 2022
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Gustavo Martini Dalpian
• Grantee: Gabriel de Miranda Nascimento
• Supervisor: Nicola Marzari
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Institution abroad: École Polytechnique Fédérale de Lausanne (EPFL), Switzerland
• Associated to the scholarship: 19/04176-2 - Searching for new two dimensional materials: thermodynamic properties, BP.IC

Abstract

In the past decades, the development of electronic structure methods, mainly within the formalism of Density Functional Theory, has evolved in terms of predictive power and efficiency, being highly spread over the entire field of materials modelling and condensed matter physics and providing a large support for understanding and complementing experimental efforts in this area. When coupled with the increasing supercomputing power and resources available in recent years, these computational methods are reaching a inflection point that enable them to explore large portions of the materials landscape that were even unknown to humankind, fostering and accelerating materials design and discovery for the next generation technological applications. This imposes the need of development of robust computational infrastructures that are able to manage the complex scientific workflows associated with materials modelling simulations, while also structuring the generated data in a accessible way and guaranteeing the full reproducibility of the results, essential in the scientific method. This research internship program aims at addressing some of these points with the development of standard workflows and procedures for calculating material properties for 2D materials, implemented in the state-of-the-art open-source computational infrastructure, AiiDA, in collaboration with the research group and core team of developers of the computational framework at the THEOS research group at EPFL. All the computational tools and standard workflows produced will be directly and publicly available for use by the entire scientific community, and will be applied in order to unify the largest computational databases of 2D materials employed into the student's research on 2D materials for energy storage applications. (AU)