论文标题
\ emph {ab libio}系统中的超相关汉密尔顿人的密度矩阵重新归一化组:地面和激发态
Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in \emph{ab initio} Systems
论文作者
论文摘要
我们介绍了一个密度基质重归化组(DMRG)算法的理论,该算法可以解决非弱点超相关的汉密尔顿人的地面和激发态,并在\ emph {ab libio}分子系统中显示应用。通过在用于相似性转换的jastrow因子中包括已知的物理学(例如,但不限于电子 - 电子尖),通过包括已知的物理(例如但不限于电子 - 电子尖)来加速基集收敛速率。如最近的一些研究所示,它还提高了近似方法的准确性,例如耦合群集单打和双打(CCSD)。但是,TC汉密尔顿人的非热性对DMRG等变异方法构成了挑战。已经提出了DMRG框架中基质乘积状态(MPS)的假想时间演变,以解决此问题。但这目前仅限于治疗基态,并且由于需要消除小猪误误差而与时间无关的DMRG(Ti-DMRG)具有低效率。在这项工作中,我们表明,随着对现有的TI-DMRG算法的最小变化,即用戴维森将军替换了原始的戴维森求职者,以解决每个站点上的非弱点有效的哈密顿尔顿人,以确保几个低较低的较低的右特征,并在原始DMRG恢复的效率方面与原来的兴奋效率相比,在此之后效率相比,它的效率与原始的效率相比无限键尺寸限制在相同的基础集中。如预期的,在TC框架内还观察到了加速基集收敛速率。
We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonians, and show applications in \emph{ab initio} molecular systems. Transcorrelation (TC) accelerates the basis set convergence rate by including known physics (such as, but not limited to, the electron-electron cusp) in the Jastrow factor used for the similarity transformation. It also improves the accuracy of approximate methods such as coupled cluster singles and doubles (CCSD) as shown by some recent studies. However, the non-Hermiticity of the TC Hamiltonians poses challenges for variational methods like DMRG. Imaginary-time evolution on the matrix product state (MPS) in the DMRG framework has been proposed to circumvent this problem; but this is currently limited to treating the ground state, and has lower efficiency than the time-independent DMRG (TI-DMRG), due to the need to eliminate Trotter errors. In this work, we show that with minimal changes to the existing TI-DMRG algorithm, namely replacing the original Davidson solver with the general Davidson solver to solve the non-Hermitian effective Hamiltonians at each site for a few low-lying right eigenstates, and following the rest of the original DMRG recipe, one can find the ground and excited states with improved efficiency compared to the original DMRG when extrapolating to the infinite bond dimension limit in the same basis set. Accelerated basis set convergence rate is also observed, as expected, within the TC framework.