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Quantum Chemistry
Density matrix renormalization group in the discrete variable representation basis
arXiv
Authors: Bing Gu
Year
2024
Paper ID
36887
Status
Preprint
Abstract Read
~2 min
Abstract Words
92
Citations
N/A
Abstract
We present a numerical implementation of the density matrix renormalization group (DMRG) using the discrete variable representation (DVR) basis set. One main advantage of using the local DVR basis sets is that the computations of one-electron integral and two-electron repulsion integrals are drastically simplified. For comparison, we further implemented DVR complete active space configuration interaction (CASCI) using canonical molecular orbitals. These methods are applied to a one-dimensional pseudo-hydrogen chain under screened Coulomb potential. The DMRG ground state energy agrees with CASCI up to 0.1 mEh with a very small number of bond dimensions.
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- We present a numerical implementation of the density matrix renormalization group (DMRG) using the discrete variable representation (DVR) basis set.
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