A detailed analysis of the recently published deformation potentials for application in orbital-free density functional theory is given. Since orbital-free density functional theory is a purely density-based description of quantum mechanics, it may in the future provide itself useful in quantum crystallography as it establishes a direct link between experiment and theory via a single meaningful quantity: the electron density. In order to establish this goal, sufficiently accurate approximations for the kinetic energy have to be found. The present work is a further step in this direction. The so-called deformation potentials allow the interaction between the atoms to be taken into account through the help of their electron density only. It is shown that the present ansatz provides a systematic pathway beyond the recently introduced atomic fragment approach.

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变形势在无轨道密度泛函理论中的应用的详细分析

给出了最近发表的用于无轨道密度泛函理论的变形势的详细分析。由于无轨道密度泛函理论是对量子力学的纯粹基于密度的描述，因此它可能在未来在量子晶体学中发挥作用，因为它通过一个有意义的量（电子密度）在实验和理论之间建立了直接联系。为了建立这个目标，必须找到足够精确的动能近似值。目前的工作是朝着这个方向又迈出的一步。所谓的变形势允许仅通过它们的电子密度来考虑原子之间的相互作用。