Exchange energy functionals based on the full fourth-order density matrix expansion
Exchange energy functionals based on the full fourth-order density matrix expansion
复制标题
基于全四阶密度矩阵展开的交换能量泛函
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
G. Scuseria
中科院分区：
文献类型：
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作者：
Sergey N. Maximoff;G. Scuseria
我们导出了四阶广义密度矩阵展开式，并用它来构造各种交换能泛函。四阶项取决于包含轨道和电子密度的二阶导数矩阵的不变量的几个量。这些变量的准确性交换泛函的影响从来没有被研究过，我们在这里证明了它们的重要性。新的交换泛函表现出优异的准确性（相比Hartree-Fock交换能量）超过我们以前开发的交换泛函。
We have derived the fourth-order generalized density matrix expansion and used it to construct various exchange-energy functionals. The fourth-order terms depend on several quantities containing invariants of the second-order derivative matrices of the orbitals and the electron density. The impact of these variables on the accuracy of exchange functionals has never been studied before and we here demonstrate their importance. The new exchange functionals show excellent accuracy (as compared to Hartree–Fock exchange energies) surpassing those of our previously developed exchange functionals.