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An Accurate Total Energy Density Functional

机译：精确的总能量密度函数

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摘要

We propose a new density functional for the evaluation of the total electronic energy by subtracting the Roothaan energy,i.e.the Hartree energy of the density residual,from the Hohenberg-Kohn-Sham(HKS)functional,which is normally used in self-consistent Kohn-Sharn(KS)density functional theory(DFT)calculations.Because of the positive semi-definite nature of the Roothaan energy,the resulting Wang-Zhou(WZ)functional always produces a total energy lower than that from the HKS functional and usually converges to the exact total energy from below.Following the same spirit of the Zhou-Wang-lambda(ZW lambda)functional in the recently proposed orbital-corrected orbital-free(OO)DFT method(Zhou and Wang,J Chem Phys 2006,124,081107),we linearly mix the WZ functional with the HKS functional to allow further systematic error cancellations.The resulting Wang-Zhou-alpha(WZ alpha)functional is compared with the ZW lambda functional in OO-DFT calculations for systems within different chemical environment.We find that the optimal value of alpha for the WZ alpha functional is more stable than that of lambda for the ZW lambda functional.This is because the WZ functional remedies the oscillatory convergence behavior of the Harris functional and renders the direct evaluation of alpha for the WZ alpha functional more plausible in the application of the linear-scaling OO-DFT method for large systems.
机译：我们提出了一种新的密度泛函，通过从Hohenberg-Kohn-Sham（HKS）函数中减去Roothaan能量（即密度残差的Hartree能量）来评估总电子能量，该函数通常用于自洽Kohn -Sharn（KS）密度泛函理论（DFT）计算。由于Roothaan能量具有正半定性，因此生成的Wang-Zhou（WZ）泛函总产生的总能量低于HKS泛函的总能量，并且通常会收敛遵循最近提出的经轨道校正的无轨道（OO）DFT方法中的Zhou-Wang-lambda（ZW lambda）泛函的相同精神（Zhou and Wang，J Chem Phys 2006,124 ，081107），我们将WZ功能与HKS功能线性混合，以实现进一步的系统性误差消除。针对不同化学领域内的系统，将所得的Wang-Zhou-alpha（WZ alpha）功能与ZW lambda功能进行OO-DFT计算进行比较环境t。我们发现WZ alpha泛函的最佳α值比ZW lambda泛函的lambda的最优值更稳定，这是因为WZ泛函弥补了Harris函数的振荡收敛行为并直接评估了alpha对于WZ alpha功能，在大型系统的线性缩放OO-DFT方法的应用中更合理。

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