A general non-Abelian density matrix renormalization group algorithm with application to the C{sub 2} dimer
- Department of Chemistry, Frick Laboratory, Princeton University, Princeton, New Jersey 08544 (United States)
We extend our previous work [S. Sharma and G. K.-L. Chan, J. Chem. Phys. 136, 124121 (2012)], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group algorithm, to additionally utilize general non-Abelian point group symmetries. A key strength of the present formulation is that the requisite tensor operators are not hard-coded for each symmetry group, but are instead generated on the fly using the appropriate Clebsch-Gordan coefficients. This allows our single implementation to easily enable (or disable) any non-Abelian point group symmetry (including SU(2) spin symmetry). We use our implementation to compute the ground state potential energy curve of the C{sub 2} dimer in the cc-pVQZ basis set (with a frozen-core), corresponding to a Hilbert space dimension of 10{sup 12} many-body states. While our calculated energy lies within the 0.3 mE{sub h} error bound of previous initiator full configuration interaction quantum Monte Carlo and correlation energy extrapolation by intrinsic scaling calculations, our estimated residual error is only 0.01 mE{sub h}, much more accurate than these previous estimates. Due to the additional efficiency afforded by the algorithm, the excitation energies (T{sub e}) of eight lowest lying excited states: a{sup 3}Π{sub u}, b{sup 3}Σ{sub g}{sup −}, A{sup 1}Π{sub u}, c{sup 3}Σ{sub u}{sup +}, B{sup 1}Δ{sub g}, B{sup ′1}Σ{sub g}{sup +}, d{sup 3}Π{sub g}, and C{sup 1}Π{sub g} are calculated, which agree with experimentally derived values to better than 0.06 eV. In addition, we also compute the potential energy curves of twelve states: the three lowest levels for each of the irreducible representations {sup 1}Σ{sub g}{sup +}, {sup 1}Σ{sub u}{sup +}, {sup 1}Σ{sub g}{sup −}, and {sup 1}Σ{sub u}{sup −}, to an estimated accuracy of 0.1 mE{sub h} of the exact result in this basis.
- OSTI ID:
- 22415820
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 2; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
GENERAL PHYSICS
ALGORITHMS
CLEBSCH-GORDAN COEFFICIENTS
CONFIGURATION INTERACTION
DENSITY MATRIX
DIAGRAMS
DIMERS
ELECTRON CORRELATION
EXCITATION
EXCITED STATES
EXTRAPOLATION
GROUND STATES
HILBERT SPACE
IRREDUCIBLE REPRESENTATIONS
MANY-BODY PROBLEM
MONTE CARLO METHOD
POTENTIAL ENERGY
RENORMALIZATION
SPIN
SU-2 GROUPS
TENSORS