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Rung 3.5 density functionals: Another step on Jacob's ladder

机译:梯级3.5密度泛函:雅各布阶梯的又一步

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摘要

Applications of density functional theory (DFT) to computational chemistry and solid-state physics rely on a "Jacob's Ladder" of progressively more complicated approximations to the many-body exchange-correlation (XC) density functional. Accurate, computationally tractable DFT calculations on large and periodic systems remain challenging for existing XC functionals. Simple XC functionals on the three lowest rungs of Jacob's Ladder are insufficiently accurate for many properties, while fourth-rung hybrid functionals incorporating nonlocal information can be prohibitively expensive. This perspective presents our work toward a compromise, a new class of "Rung 3.5" functionals that incorporate a linear dependence on the nonlocal one-particle density matrix. This work reviews these functionals' formal underpinning, numerical performance, and prospects for modeling solids and surfaces.
机译:密度泛函理论(DFT)在计算化学和固态物理学中的应用依赖于“雅各布阶梯”,逐步逼近多体交换相关(XC)密度泛函。对于现有的XC功能,在大型周期性系统上进行精确的,易于计算的DFT计算仍然具有挑战性。 Jacob's Ladder的最低三个梯级上的简单XC功能对于许多属性而言不够准确,而结合了非本地信息的第四梯级混合功能可能会非常昂贵。这种观点向我们提出了一种折衷方案,即一类新型的“梯级3.5”功能,该功能对非局部单粒子密度矩阵具有线性依赖性。这项工作回顾了这些功能的形式基础,数值性能以及对实体和曲面建模的前景。

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