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Determination of effective pair interactions from the structure factor.

N G Almarza¹, E Lomba, D Molina

¹Instituto de Química Física Rocasolano (CSIC), C/Serrano 119, E-28006 Madrid, Spain.

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

|September 28, 2004

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This study introduces an efficient Monte Carlo method to derive effective pair potentials from structure factors without inverse Fourier transforms. The method accurately reproduces liquid Selenium

Area of Science:

Computational Physics
Materials Science
Statistical Mechanics

Background:

Accurate interatomic potentials are crucial for simulating material properties.
Existing methods for deriving potentials from experimental data can be computationally intensive or lack robustness.

Purpose of the Study:

To develop an efficient and robust procedure for evaluating effective pair potentials from structure factors.
To validate the method using liquid Selenium and assess its applicability to strongly directional bonding systems.

Main Methods:

A Monte Carlo simulation scheme was employed to evaluate effective pair potentials.
The procedure directly uses structure factors, avoiding inverse Fourier transforms.
Tight-Binding Molecular Dynamics simulations provided the structure factor for liquid Selenium.

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Main Results:

The developed procedure is efficient, robust, and rapidly convergent.
Effective pair potentials derived for liquid Selenium were in perfect agreement with molecular dynamics calculations.
Analysis revealed limitations of pair potentials for describing liquids with strong directional bonding.

Conclusions:

The Monte Carlo-based method offers an efficient alternative for deriving effective pair potentials.
The study highlights the importance of considering higher-order interactions beyond pair potentials for covalent liquids like Selenium.