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arXiv · 1408.5009

Direct evaluation of free energy for large system through structure integration approach

Kazuhito Takeuchi·Ryohei Tanaka·Koretaka Yuge
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Abstract

We propose a new approach, "structure integration", enabling direct evaluation of configurational free energy for large systems. The present approach is based on the statistical information of lattice. Through first-principles-based simulation, we find that the present method not only evaluates configurational free energy accurately in disorder states above critical temperature but also clarify importance of lattice to determine configurational free energy at high temperature.

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Kazuhito Takeuchi, Ryohei Tanaka, Koretaka Yuge. 2014-08-21. Direct evaluation of free energy for large system through structure integration approach. https://arxiv.org/abs/1408.5009

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