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Calculating the free energy difference by applying the Jarzynski equality to a virtual integrable system
1Department of Physics, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), and Jiujiang Research Institute, Xiamen University, Xiamen 361005, Fujian, China.
Physical Review. E
|September 27, 2018
Summary
This study introduces a novel method to calculate free energy differences (FED) using an integrable virtual system and the Jarzynski equality (JE). This approach transforms nonequilibrium calculations into equilibrium ones, reducing computational costs.
Area of Science:
- Statistical Mechanics
- Computational Physics
Background:
- The Jarzynski equality (JE) offers a nonequilibrium approach to determine free energy differences (FED).
- Calculating FED can be simplified by using a related virtual system with the same equilibrium states.
Purpose of the Study:
- To develop a more efficient method for calculating free energy differences.
- To leverage the Jarzynski equality with a virtual system to simplify calculations.
Main Methods:
- Introduced an integrable virtual system to solve the evolution problem within the Jarzynski equality framework.
- Reformulated the free energy difference calculation as an equilibrium equality.
Main Results:
- The free energy difference is expressed as an equilibrium equality, simplifying nonequilibrium calculations.
- Enabled direct sampling of the canonical ensemble for FED computation.
- Demonstrated significant reduction in computational cost.
Conclusions:
- The proposed method provides an effective and efficient way to compute free energy differences.
- Numerical studies confirm the scheme's validity across various model systems.
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