Explicitly stable Fundamental Measure Theory models for classical density functional theory
| Autor: | James F. Lutsko |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Statistical Mechanics (cond-mat.stat-mech) Physique de l'état solide FOS: Physical sciences State (functional analysis) Hard spheres Condensed Matter - Soft Condensed Matter 01 natural sciences Stability (probability) 010305 fluids & plasmas Physique statistique classique et relativiste Physico-chimie générale Physics - Chemical Physics 0103 physical sciences Soft Condensed Matter (cond-mat.soft) Density functional theory Statistical physics Variety (universal algebra) 010306 general physics Value (mathematics) Condensed Matter - Statistical Mechanics Mathematics |
| Zdroj: | Physical Review E, 102 (6 |
| ISSN: | 2470-0045 |
| Popis: | The derivation of the state of the art tensorial versions of Fundamental Measure Theory (a form of classical Density Functional Theory for hard spheres) is reexamined in the light of the recently introduced concept of global stability of the density functional based on its boundedness [Lutsko and Lam, Phys. Rev. E 98, 012604 (2018)2470-004510.1103/PhysRevE.98.012604]. It is shown that within the present paradigm, explicit stability of the functional can be achieved only at the cost of giving up accuracy at low densities. It is argued that this is an acceptable trade-off since the main value of DFT lies in the study of dense systems. Explicit calculations for a wide variety of systems show that a proposed explicitly stable functional is competitive in all ways with the popular White Bear models while sharing some of their weaknesses when applied to non-close-packed solids. SCOPUS: ar.j info:eu-repo/semantics/published |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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