Transcorrelated density matrix renormalization group

被引:27
|
作者
Baiardi, Alberto [1 ]
Reiher, Markus [1 ]
机构
[1] Swiss Fed Inst Technol, Lab Phys Chem, Vladimir Prelog Weg 2, CH-8093 Zurich, Switzerland
来源
JOURNAL OF CHEMICAL PHYSICS | 2020年 / 153卷 / 16期
关键词
COUPLED-CLUSTER METHOD; AB-INITIO CALCULATIONS; CONFIGURATION-INTERACTION; PERTURBATION-THEORY; QUANTUM INFORMATION; PRODUCT STATES; WAVE-FUNCTIONS; ALGORITHMS; ENERGIES;
D O I
10.1063/5.0028608
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
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页数:12
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