论文标题
Lieb对密度功能理论的最有用的贡献？
Lieb's most useful contribution to density functional theory?
论文作者
论文摘要
探索了Lieb-Simon证明Thomas-Fermi理论在大Z极限对现代密度功能理论（DFT）中相对精确性的重要性。原理是有一个特定的半经典极限，其中功能成为局部，这意味着对局部近似的定义明确的领先功能校正存在明确的局部近似值，这些校正在此限制下对本地近似值的误差相对精确。有人认为，该原则可能被用来极大地提高每周发布的千左右DFT计算的准确性。一个关键问题是如何在接近此限制时找到对任何局部密度近似的领先校正。这些校正已在荒谬的简单模型系统中明确得出，以荒谬的高阶，产生了荒谬的准确的能量。需要大量的分析工作来使用该原理来改善分子和固体的现实计算。
The importance of the Lieb-Simon proof of the relative exactness of Thomas-Fermi theory in the large-Z limit to modern density functional theory (DFT) is explored. The principle, that there is a specific semiclassical limit in which functionals become local, implies that there exist well-defined leading functional corrections to local approximations that become relatively exact for the error in local approximations in this limit. It is argued that this principle might be used to greatly improve the accuracy of the thousand or so DFT calculations that are now published each week. A key question is how to find the leading corrections to any local density approximation as this limit is approached. These corrections have been explicitly derived in ridiculously simple model systems to ridiculously high order, yielding ridiculously accurate energies. Much analytic work is needed to use this principle to improve realistic calculations of molecules and solids.
