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Updated: Jun 5, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Global optimization of additive potential energy functions: predicting binary Lennard-Jones clusters.

István Kolossváry¹, Kevin J Bowers

¹Department of Chemistry, Budapest University of Technology and Economics, H-1111 Budapest, Hungary. istvan@kolossvary.hu

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|January 15, 2011

Summary

Researchers developed a hidden-force algorithm for potential-energy minimization. This novel method identified 17 new global minima for binary Lennard-Jones clusters, revealing unique shell structures.

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Spatial Separation of Molecular Conformers and Clusters

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Last Updated: Jun 5, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Area of Science:

Computational Chemistry
Materials Science
Statistical Mechanics

Background:

Minimizing additive potential-energy functions is crucial for understanding molecular structures.
Discovering global minima in complex systems like Lennard-Jones clusters remains computationally challenging.

Purpose of the Study:

To introduce a novel hidden-force algorithm for efficient potential-energy minimization.
To identify new global minima for binary Lennard-Jones clusters using an unbiased search method.

Main Methods:

Development of a multiplayer tug-of-war analogy for the hidden-force algorithm.
Application of the algorithm within a non-Markovian parallel Monte Carlo search framework.
Unbiased exploration of potential-energy surfaces without exploiting symmetries.

Main Results:

Identification of 17 new putative global minima for binary Lennard-Jones clusters (90-100 particles).
Characterization of new minima exhibiting three nested polyicosahedral or polytetrahedral shells.
Observation of novel atomic arrangements where size separation between inner and outer shells is less distinct.

Conclusions:

The hidden-force algorithm provides an efficient and unbiased approach for global energy minimization.
The discovered cluster structures offer new insights into atomic packing and shell stabilization.
The findings challenge conventional understanding of atomic arrangement in binary clusters.