局域约化密度矩阵泛函理论中的准粒子能谱
Quasi-particle energy spectra in local reduced density matrix functional theory
摘要：
最近，我们介绍了（e-print arXiv：1407.7128）{\em局部约化密度矩阵泛函理论}（局部RDMFT），这是一种能够将静态相关效应纳入Kohn-Sham方程的理论方案。在这里，我们将局部RDMFT应用于相对较大尺寸的分子系统，作为从具有局部有效势的单粒子哈密顿量的本征值谱预测单电子性质的计算效率和准确性的证明。我们在分子体系的光电子能谱和C $_{20}$同位素的相对稳定性方面给出了令人鼓舞的结果。此外，我们提出了一个建模的分数occupational作为轨道能量的函数，进一步提高了效率的方法，适用于大型系统和固体。
英文摘要：
Recently, we introduced (e-print arXiv:1407.7128) {\em local reduced density matrix functional theory} (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C$_{20}$ isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
