2024/03/13 by Juan Sanz Garcı́a, Rosa Maskri, García, Juan Sanz +5
Decision Sciences · Engineering · #Assembly Line Balancing Optimization #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Optimal Experimental Design Methods #Quantum Physics (quant-ph) #Railway Engineering and Dynamics
paper · pdf · doi:10.48550/arxiv.2403.08574
openalex publication_date 2024/03/13 · openalex created_date 2024/03/15 · openalex updated_date 2026/07/28
We present two alternative methods for optimizing minimum energy conical intersection (MECI) molecular geometries without knowledge of the derivative coupling (DC). These methods are based on the utilization of Lagrange multipliers: i) one method uses an approximate calculation of the DC, while the other ii) do not require the DC. Both methods use the fact that information of the DC is contained in the Hessian of the squared energy difference. Tests done on a set of small molecular systems, in comparison with other methods, show the ability of the proposed methods to optimize MECIs. Finally, we apply the methods to the furimamide molecule, to optimize and characterize its S1 /S2 MECI, and to optimizing the S0 /S1 MECI of the silver trimer.