经典密度泛函理论的可解释稳定的基本测度理论模型
Explicitly stable Fundamental Measure Theory models for classical density functional theory
摘要：
根据最近引入的基于其有界性的密度泛函全局稳定性概念，重新检查了基本测度理论（硬球经典密度泛函理论的一种形式）的最新张量版本的推导（Lutsko和Lam，Phys. Rev. E 98，012604（2018））。结果表明，在本范例中，明确的稳定性的功能可以实现只有在放弃在低密度的准确性为代价。有人认为，这是一个可以接受的权衡，因为DFT的主要价值在于研究稠密系统。各种各样的系统的显式计算表明，提出的显式稳定的功能是在所有方面与流行的白熊模型的竞争力，同时分享它的一些弱点时，适用于非紧密堆积的固体。
英文摘要：
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.
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