论文标题
经典密度功能理论的明确稳定的基本测量理论模型
Explicitly stable Fundamental Measure Theory models for classical density functional theory
论文作者
论文摘要
根据最近引入的密度功能的全球稳定性概念，基于其界限的全球稳定性概念（Lutsko and Lam，Lutsko and Lam，phys。结果表明，在目前的范式中，只有在低密度下放弃准确性的成本才能实现功能的明确稳定性。有人认为，这是可以接受的权衡取舍，因为DFT的主要价值在于密集系统的研究。对各种系统的明确计算表明，所提出的明确稳定功能在所有方面都与流行的白熊模型在各种方面具有竞争力，同时在应用于非紧密包装的固体时共享其一些弱点。
The derivation of the state of the art tensorial versions of Fundamental Measure Theory (a form of classical Density Functional Theory for hard spheres) are re-examined 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)). It is shown that within the present paradigm, explicitly 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 shows that a proposed explicitly stable functional is competitive in all ways with the popular White Bear model while sharing some of its weaknesses when applied to non-close-packed solids.
