| Autor: |
Chiang, Ying-Chih, Pártay, Livia B., Li, Guanglian, Cave-Ayland, Christopher, Samways, Marley L., Otto, Frank, Essex, Jonathan W. |
| Rok vydání: |
2018 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| Popis: |
Inspired by the recent development on calculating the free energy change via a relaxation process [Nat. Phys. 14, 842 (2018)], we investigate the role of heat released in an irreversible relaxation following a large perturbation. Utilizing a derivation without microscopic reversibility, we arrive at a new free energy estimator that employs a volume term to account for missing important rare events. Applications to harmonic oscillators and particle insertion in Lennard-Jones fluid agree well with the (numerical) exact solutions. Our study hence suggests an alternative interpretation to the insufficient sampling problem in free energy calculations. |
| Databáze: |
arXiv |
| Externí odkaz: |
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