Ponente
Prof.
Olga López-Acevedo
(Universidad de Antioquia)
Descripción
Ab initio metadynamics enables the extraction of free energy landscapes with the precision of first-principles electronic structure methods. We developed and used an interface between the PLUMED and ASE codes to estimate the free energy of Ag5 and Ag6 clusters at 10, 100, and 300 K with the radius of gyration and coordination number as collective variables [1]. We find that Ag6 is the smallest silver cluster where entropic effects at room temperature increase the probability of the nonplanar isomer to a competitive state. To accelerate the determination of the free energy we currently use machine learning algorithms.
[1] J. Chem. Phys. 156, 154301 (2022)
Autor primario
Prof.
Olga López-Acevedo
(Universidad de Antioquia)
