Generalized approach for rapid entropy calculation of liquids and solids
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is composed of three components. The electronic entropy is determi...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2025-02-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.7.L012030 |
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