Efficient moves for global geometry optimization methods and their application to binary systems.

Area of Science:

• Computational Materials Science
• Chemical Physics
• Materials Discovery

Background:

• Global structure prediction is crucial for understanding material properties.
• Minima hopping is a common method for exploring energy landscapes.
• Efficient exploration of complex energy landscapes remains a challenge.

Purpose of the Study:

• To enhance the efficiency of the minima hopping method for materials structure prediction.
• To investigate the performance of molecular dynamics moves versus saddle point crossing moves.
• To discover new low-energy configurations in binary systems.

Main Methods:

• Utilized molecular dynamics (MD) based moves within the minima hopping framework.
• Incorporated identity exchange moves for binary systems to avoid high-energy intermediates.
• Applied the modified minima hopping method to the binary Lennard-Jones benchmark system (up to 100 atoms).

Main Results:

• Demonstrated superior efficiency of MD-based moves over saddle point crossing moves.
• Successfully avoided high-energy configurations in binary systems using identity exchange moves.
• Identified a significant number of novel putative global minima for the binary Lennard-Jones system.

Conclusions:

• The modified minima hopping method offers a more efficient approach to global structure prediction.
• This enhanced method facilitates the discovery of new low-energy material configurations.
• The findings have implications for accelerating materials discovery and design.