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Symmetrized density matrix renormalization group algorithm for low-lying excited states of conjugated carbon systems: Application to 1,12-benzoperylene and polychrysene

Prodhan, Suryoday and Ramasesha, S (2018) Symmetrized density matrix renormalization group algorithm for low-lying excited states of conjugated carbon systems: Application to 1,12-benzoperylene and polychrysene. In: PHYSICAL REVIEW B, 97 (19).

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Official URL: https://dx.doi.org/10.1103/PhysRevB.97.195125

Abstract

The symmetry adapted density matrix renormalization group (SDMRG) technique has been an efficient method for studying low-lying eigenstates in one-and quasi-one-dimensional electronic systems. However, the SDMRG method had bottlenecks involving the construction of linearly independent symmetry adapted basis states as the symmetrymatrices in theDMRGbasis were not sparse. We have developed a modified algorithm to overcome this bottleneck. The newmethod incorporates end-to-end interchange symmetry (C-2), electron-hole symmetry (J), and parity or spin-flip symmetry (P) in these calculations. The one-to-one correspondence between direct-product basis states in the DMRG Hilbert space for these symmetry operations renders the symmetry matrices in the new basis with maximum sparseness, just one nonzero matrix element per row. Using methods similar to those employed in the exact diagonalization technique for Pariser-Parr-Pople (PPP) models, developed in the 1980s, it is possible to construct orthogonal SDMRG basis states while bypassing the slow step of the Gram-Schmidt orthonormalization procedure. Themethod together with the PPP modelwhich incorporates long-range electronic correlations is employed to study the correlated excited-state spectra of 1,12-benzoperylene and a narrow mixed graphene nanoribbon with a chrysene molecule as the building unit, comprising both zigzag and cove-edge structures.

Item Type: Journal Article
Additional Information: Copy right of this article belong to AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Id for Latest eprints
Date Deposited: 13 Jun 2018 15:25
Last Modified: 13 Jun 2018 15:25
URI: http://eprints.iisc.ac.in/id/eprint/60013

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