Exact matrix product state representation and convergence of a fully correlated electronic wavefunction in the infinite basis limit

Abstract

In this article we present the exact representation of a fully correlated electronic wavefunction as the single-particle basis approaches completeness. It consists of a half-infinite chain of matrices of exponentially increasing size. The complete basis limit is illustrated numerically using the density matrix renormalization group method by computing the core-valence entanglement in the C${}_2$ ground state in increasing subsets of cc-pVTZ and pVQZ bases until convergence is reached.

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Cited by in corpus (1)

• Two-electron wavefunctions are matrix product states with bond dimension Three