Two-electron wavefunctions are matrix product states with bond dimension three

Gero Friesecke; Benedikt R. Graswald

doi:10.1063/5.0072261

Two-electron wavefunctions are matrix product states with bond dimension three

Gero Friesecke
, Benedikt R. Graswald

Chair of Global Analysis

Technical University of Munich

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

We prove the statement in the title for a suitable (wavefunction-dependent) choice of the underlying orbitals and show that 3 is optimal. Thus, for two-electron systems, the quantum chemistry density matrix renormalization group (QC-DMRG) method with bond dimension 3 combined with fermionic mode optimization exactly recovers the full configuration-interaction (FCI) energy.

Original language	English
Article number	091901
Journal	Journal of Mathematical Physics
Volume	63
Issue number	9
DOIs	https://doi.org/10.1063/5.0072261
State	Published - 1 Sep 2022

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abstract = "We prove the statement in the title for a suitable (wavefunction-dependent) choice of the underlying orbitals and show that 3 is optimal. Thus, for two-electron systems, the quantum chemistry density matrix renormalization group (QC-DMRG) method with bond dimension 3 combined with fermionic mode optimization exactly recovers the full configuration-interaction (FCI) energy.",

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AB - We prove the statement in the title for a suitable (wavefunction-dependent) choice of the underlying orbitals and show that 3 is optimal. Thus, for two-electron systems, the quantum chemistry density matrix renormalization group (QC-DMRG) method with bond dimension 3 combined with fermionic mode optimization exactly recovers the full configuration-interaction (FCI) energy.

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Two-electron wavefunctions are matrix product states with bond dimension three

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