ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
J Chem Phys. 2020 Oct 28;153(16):164115. doi: 10.1063/5.0028608.
We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes the wave function as a product of a fixed Jastrow or Gutzwiller correlator and a matrix product state. The latter is optimized by applying the imaginary-time variant of time-dependent (TD) DMRG to the non-Hermitian transcorrelated Hamiltonian. We demonstrate the efficiency of tcDMRG with the example of the two-dimensional Fermi-Hubbard Hamiltonian, a notoriously difficult target for the DMRG algorithm, for different sizes, occupation numbers, and interaction strengths. We demonstrate fast energy convergence of tcDMRG, which indicates that tcDMRG could increase the efficiency of standard DMRG beyond quasi-monodimensional systems and provides a generally powerful approach toward the dynamic correlation problem of DMRG.
我们引入了用于有效逼近强关联系统能量的关联密度矩阵重整化群（tcDMRG）理论。tcDMRG 将波函数编码为固定的 Jastrow 或 Gutzwiller 相关器与矩阵乘积态的乘积。后者通过对非厄米关联哈密顿量施加时变的含时（TD）DMRG 来进行优化。我们通过二维费米-哈伯德哈密顿量的例子展示了 tcDMRG 的效率，这是 DMRG 算法非常困难的目标，适用于不同的大小、占据数和相互作用强度。我们展示了 tcDMRG 的快速能量收敛性，这表明 tcDMRG 可以提高标准 DMRG 的效率，超出准一维系统，并为 DMRG 的动态关联问题提供了一种通用的强大方法。
