Exploring the free energy surfaces of clusters using reconnaissance metadynamics

Area of Science:

• Computational chemistry
• Materials science
• Statistical mechanics

Background:

• Determining low-energy structures of atomic and molecular aggregates is crucial for understanding material properties.
• Traditional methods can struggle with the complexity of potential energy surfaces for small to medium-sized clusters.

Purpose of the Study:

• To develop and demonstrate a new computational approach for efficiently exploring low-energy structures of atomic and molecular clusters.
• To validate the method's ability to find global energy minima and map free energy landscapes.

Main Methods:

• Utilizes the reconnaissance metadynamics method.
• Incorporates collective variables describing the coordination sphere structure.
• Applied to Lennard-Jones and water clusters.

Main Results:

• Successfully identified the global minimum in the potential energy surface for tested clusters.
• Efficiently explored the finite temperature free energy surface.
• Demonstrated rapid discovery of low-energy configurations.

Conclusions:

• The proposed method offers a powerful and efficient tool for exploring the conformational space of atomic and molecular aggregates.
• This approach facilitates the discovery of stable structures and the understanding of their thermodynamic properties.