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Classical density functional theory of freezing in simple fluids: numerically induced false solutions
M Valera1, F J Pinski, D D Johnson
1Department of Physics, University of Cincinnati, Cincinnati, Ohio 45221-0011, USA.
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|December 12, 2001
Summary
Density functional theory (DFT) accurately describes fluid freezing. However, coarse numerical grids can create false results, masking the true freezing point in simulations.
Area of Science:
- Physical Chemistry
- Computational Physics
Background:
- Density functional theory (DFT) is a powerful tool for understanding fluid freezing.
- Grid-based numerical methods offer flexibility in solving DFT equations, especially for complex systems like mixtures with multi-peaked density profiles.
Purpose of the Study:
- To investigate the impact of mesh granularity on the accuracy of the freezing point determined by DFT.
- To identify and explain numerically induced artifacts in grid-based DFT calculations.
Main Methods:
- Utilizing grid-based numerical algorithms to solve DFT equations for simple fluids and their mixtures.
- Analyzing the DFT grand potential and density profiles across different mesh resolutions.
Main Results:
- Coarse numerical meshes can lead to the appearance of false minima in the DFT grand potential.
- These artifacts mask the true freezing point, leading to inaccurate predictions.
- A sufficiently fine mesh is required to resolve density profiles accurately and eliminate these numerical artifacts.
Conclusions:
- The granularity of the numerical mesh is critical for the reliable application of grid-based DFT methods to study fluid freezing.
- Researchers using these methods should be cautious of potential numerical artifacts that may obscure genuine physical phenomena.