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Correction of electron correlation energy of molecules by using modified electron gas approach

机译：用改进的电子气法校正分子的电子相关能

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The election correlation correction is known as the key that dominates the quantitative accuracy of the computational quantum chemistry. To search fora new way of less time-consuming to estimate the electron correlation energies of large-size molecules, for which the conventional configuration interaction (CI) or many-body perturbation (MP) approaches are unfit, the authors have proposed a modified electron gas approach (MEGA) on the basis of the local density approximation (LDA) in ref. [3]. Numbersof calculation samples with the atomic systems have been done and well-examined. The results show that the MEGA scheme clears away the main obstacles encountered by the traditional uniform electron gas model, when it is applied to a real system which consists of a finite number of electrons only and is of non-uniform density. The scheme gives a correlation energy correction accuracy up to 95% or more for atoms at ground state, with its computational cost approximately proportional to N~2 approx N~3 instead of the N~6 approx N~8 of the CI or MP methods. Thus, the MEGA seems to have a good prospect, Nevertheless, a further examination should be done in order to make sure whether it is questionable to extend the MEGA to the molecule case. The recent progress the authors has made is to be briefly reported in this note.
机译：选择相关校正是控制计算量子化学定量精度的关键。为了寻找一种省时的方法来估计大分子的电子相关能，而传统的构型相互作用（CI）或多体扰动（MP）方法都不适合，作者提出了一种修饰的电子气体方法（MEGA）基于参考中的局部密度近似（LDA）。 [3]。原子系统的计算样本数量已经完成并得到了很好的检查。结果表明，当将MEGA方案应用于仅由有限数量的电子组成且密度不均匀的真实系统时，它消除了传统的均匀电子气模型遇到的主要障碍。该方案对基态原子提供了高达95％或更高的相关能量校正精度，其计算成本大约与CI或MP方法的N〜2约N〜3成正比。 。因此，MEGA似乎有很好的前景。但是，应该做进一步的检查，以确保将MEGA扩展到分子情况是否值得商question。作者的最新进展将在本说明中简要介绍。

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