Orbital Optimization in the Resonating Hartree-Fock Approximation and Its Application to the One Dimensional Hubbard Model
Orbital Optimization in the Resonating Hartree-Fock Approximation and Its Application to the One Dimensional Hubbard Model
复制标题
共振Hartree-Fock近似中的轨道优化及其在一维Hubbard模型中的应用
DOI：
10.1143/jpsj.62.1653
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发表时间：
1993
影响因子：
1.7
通讯作者：
H. Fukutome
中科院分区：
文献类型：
--
作者：
A. Ikawa;Shoji Yamamoto;H. Fukutome
开发了一种易于处理的直接优化算法，用于优化共振 Hartree-Fock (Res HF) 波函数中 Slater 行列式 (S-dets) 的轨道。我们使用轨道来减少变化空间，将一阶能量变化置于最陡下降方向。确定下一次迭代中的轨道以最小化包括高达二阶变化的能量泛函。该算法应用于半填充的一维Hubbard模型。优化的 S-dets 与根据 HF 计算准备的试验 S-dets 有很大偏差。用一些 S-dets 生成的 Res HF 基态解释了所有相关机制中 99.9% 到 95.0% 的基态相关能量。我们拥有具有正确的短程和长程行为的自旋相关函数以及具有正确色散的最低三重态和单重态自旋激发，这表明轨道的优化包含了长程自旋涨落及其模式-模式耦合。
A tractable direct optimization algorithm is developed to optimize orbitals in the Slater determinants (S-dets) in a resonating Hartree-Fock (Res HF) wave function. We reduce the variation space using the orbitals to put the first order energy variation in the steepest descent direction. The orbitals in the next iteration are determined so as to minimize the energy functional including up to the second order variation. This algorithm is applied to the one dimensional Hubbard model of half-filling. The optimized S-dets much deviate from the trial S-dets prepared from the HF calculations. The Res HF ground state generated with a few S-dets explains from 99.9 to 95.0% of the ground state correlation energy in all the correlation regimes. We have spin correlation functions with the correct short and long range behaviors and the lowest triplet and singlet spin excitations with correct dispersions, suggesting that the optimization of orbitals incorporates long range spin fluctuations and their mode-mode couplings.
影响因子：
1.7
作者：
H. Yokoyama;H. Shiba
通讯作者：
H. Yokoyama;H. Shiba