Exact matrix product state representation and convergence of a fully correlated electronic wavefunction in the infinite basis limit
Gero Friesecke, Benedikt R. Graswald, Örs Legeza · Repository of the Academy's Library (Library of the Hungarian Academy of Sciences) · 2021
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.