Tensor Network States for Vibrational Spectroscopy

Glaser, Nina; Baiardi, Alberto; Reiher, Markus

doi:10.48550/arxiv.2109.08961

Cited by 1 publication

(1 citation statement)

References 123 publications

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“…Quantum-chemical formulations of the density matrix renormalization group (DMRG) algorithm [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] have dramatically pushed the limits of full configuration interaction (full-CI) methods in the past two decades. DMRG has opened up the possibility of calculating accurate wave functions for molecular systems including up to 100 particles and orbitals both for electronic [17][18][19][20][21] and nuclear [22][23][24][25][26][27] problems. Unlike approaches that leverage the sparsity of the CI coefficient tensor, such as the full-CI Quantum Monte Carlo 28,29 algorithm and We illustrate the advantages of DMRG [FEAST] for the vibrational formulation of DMRG (vDMRG).…”

Section: Introductionmentioning

confidence: 99%

Excited-state DMRG made simple with FEAST

Baiardi,

Kelemen,

Reiher

2021

Preprint

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We introduce DMRG [FEAST], a new method for optimizing excited-state many-body wave functions with the density matrix renormalization group (DMRG) algorithm. Our approach applies the FEAST algorithm, originally designed for large-scale diagonalization problems, to matrix product state wave functions. We show that DMRG [FEAST] enables the stable optimization of both low-and high-energy eigenstates, therefore overcoming the limitations of state-of-the-art excited-state DMRG algorithms. We demonstrate the reliability of DMRG[FEAST] by calculating anharmonic vibrational excitation energies of molecules with up to 30 fully coupled degrees of freedom.

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