Investigation of electronic correlation effects on materials and thermal decomposition of renewable fuels

• Grant number: 24/13179-3
• Support Opportunities: Research Grants - Visiting Researcher Grant - Brazil
• Start date: January 01, 2025
• End date: December 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Hai Guoqiang
• Grantee: Hai Guoqiang
• Visiting researcher: Ladir Candido da Silva
• Visiting researcher institution: Universidade Federal de Goiás (UFG). Instituto de Física, Brazil
• Host Institution: Instituto de Física de São Carlos (IFSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil

Abstract

This project aims to explore and understand the effects of electronic correlation in complex systems using advanced theoretical methods such as Quantum Monte Carlo (QMC) and Density Functional Theory (DFT). In the three main subprojects, we address the analysis of correlation energies in transition metal atoms and the investigation of electronic correlations in dimers of these transition metals; the formation of diatomic molecules, highlighting the fundamental role of electronic correlation in 2c-2e bonding; and the study of the thermal decomposition of ethanol, a promising biofuel. Through precise calculations and comparisons with experimental data, we hope to gain a deeper understanding of electronic interactions and provide more accurate insights into the basic nature of electronic correlation. The research will also contribute to advancing computational chemistry and developing more effective strategies for the use of biofuels. (AU)