Using test particle sum rules to construct accurate functionals in classical Density Functional Theory
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arXiv
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| Autori principali: | , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866910588425207808 |
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| author | Gül, Melih Roth, Roland Evans, Robert |
| author_facet | Gül, Melih Roth, Roland Evans, Robert |
| contents | Fundamental Measure Theory (FMT) is a successful and versatile approach for describing the properties of the hard-sphere fluid and hard-sphere mixtures within the framework of classical density functional theory (DFT). Lutsko [Phys. Rev. E 102, 062137 (2020)] introduced a version of FMT containing two free parameters, to be fixed by additional physical constraints. Whereas Lutsko focused on the stability of crystalline phases, we introduce and employ two statistical mechanical sum rules pertinent for the fluid phase, that are not automatically satisfied by FMT. By minimizing the relative deviation between different routes to calculate the excess chemical potential and the isothermal compressibility we determine the two free parameters of the theory. Our results indicate that requiring consistency with these sum rules can improve the quality of predictions of FMT for properties of the hard-sphere fluid phase. We suggest that employing these (test particle) sum rules, which apply for any interparticle pair-potential, might provide a means of testing the performance and accuracy of general DFT approximations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_01750 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Using test particle sum rules to construct accurate functionals in classical Density Functional Theory Gül, Melih Roth, Roland Evans, Robert Soft Condensed Matter Statistical Mechanics Fundamental Measure Theory (FMT) is a successful and versatile approach for describing the properties of the hard-sphere fluid and hard-sphere mixtures within the framework of classical density functional theory (DFT). Lutsko [Phys. Rev. E 102, 062137 (2020)] introduced a version of FMT containing two free parameters, to be fixed by additional physical constraints. Whereas Lutsko focused on the stability of crystalline phases, we introduce and employ two statistical mechanical sum rules pertinent for the fluid phase, that are not automatically satisfied by FMT. By minimizing the relative deviation between different routes to calculate the excess chemical potential and the isothermal compressibility we determine the two free parameters of the theory. Our results indicate that requiring consistency with these sum rules can improve the quality of predictions of FMT for properties of the hard-sphere fluid phase. We suggest that employing these (test particle) sum rules, which apply for any interparticle pair-potential, might provide a means of testing the performance and accuracy of general DFT approximations. |
| title | Using test particle sum rules to construct accurate functionals in classical Density Functional Theory |
| topic | Soft Condensed Matter Statistical Mechanics |
| url | https://arxiv.org/abs/2409.01750 |