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arXiv:0904.4282 · Computer Physics Communications

Computation of the high temperature Coulomb density matrix in periodic boundary conditions

Burkhard Militzer

Published Apr 4, 2016• 38 citations
arXivHTMLPDF
DOI
10.1016/j.cpc.2016.03.011

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One-dimensional and quasi-one-dimensional correlated fermionic models can be studied efficiently using the Density Matrix Renormalization Group (DMRG) method with open boundary conditions. Although the implementation of the conventional DMRG technique in investigating a fermionic model with a periodic boundary condition (PBC) is still challenging due to the demand of high computational facility, this work reports the efficient use of the symmetrized DMRG (SDMRG) technique in studying the low-lying correlated excited-states of radially π-conjugated cycloparaphenylene ([6]CPP) and [n]cyclacene molecules within the Pariser-Parr-Pople (PPP) model Hamiltonian with adequate computational cost. The low-lying correlated singlet excited energies of [6]CPP calculated within the PPP model are in very good agreement with experiment. Compared to [6]CPP, the numerical accuracy of DMRG calculations for highly correlated [n]cyclacene depends on the number of DMEV basis (m). Such a study shows an efficient pathway to implement the SDMRG technique in studying fermionic systems with PBC in the future.
We introduce a numerical method of the adaptive time-dependent density-matrix renormalization-group to compute one-dimensional quantum spin systems with periodic boundary condition. We check our algorithm to study the dynamic correlation in spin-1/2 Heisenberg XX chain at zero temperature, and the numerical analysis of errors indicates that this method could be used to efficiently simulate the time-dependent properties of low-energy dynamics in an arbitrary one-dimensional quantum many-body systems with the nearest-neighbor interaction.
Short-time dynamic behaviour of two-dimensional fully frustrated XY model near the Ising-like phase-transition temperature is studied with resistively shunted junction dynamics. The transition temperature T c and the dynamic and static critical exponents z , 2β/ν and ν are estimated under both a periodic boundary condition (PBC) and a fluctuating twist boundary condition (FTBC) using the short-time dynamic scaling analysis. The results show that T c , 2β/ν and ν are almost independent of the boundary conditions, whereas z depends on the boundary condition. The value of z = 2.18(5) of the PBC is roughly equal to that of the FF XY model with Monte Carlo dynamics under the PBC, while z = 2.05(4) of the FTBC is in agreement with that of the Coulomb gas model.