Jesus Caro
Major: Master of Science in Physics
Faculty: Dr. Tunna Baruah
Project Title: Energetics and Spin Multiplicities in FeO4 isomers using Strongly Constrained and Appropriately Normed Meta-GGA Functional
Project Description: We investigate the performance of the recent Strongly Constrained and Appropriately Normed (SCAN) meta-GGA exchange-correalation functional in predicting the spin states of FeO4 isomers. We optimized the geometries of the FeO4 isomers in various spin states using the standard PBE generalized-gradient approximations.