Constraints upon Functionals of the 1-Matrix, Universal Properties of Natural Orbitals, and the Fallacy of the Collins “Conjecture”

Cioslowski, Jerzy; Strasburger, Krzysztof

doi:10.1021/acs.jpclett.3c03118

Search citation statements

Order By: Relevance

Paper Sections

Select...

Discussion1

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article3

Relationship

Self Cite0

Independent3

Authors

Journals

Cited by 3 publications

(1 citation statement)

References 89 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Cioslowski and Strasburger 31 have very recently investigated if a linear Ansatz for E cum such as in ( 8 ) could represent an exact 1RDM functional theory. They arrive—in a different way—at their eq 23, which is basically our eq 12 in ref ( 1 ), and conclude that this will not afford the exact 1RDM as solution.…”

Section: Discussionmentioning

confidence: 99%

Dispersion Energies with the i-DMFT Method

Hu,

Sheng,

Wang

et al. 2024

J. Chem. Theory Comput.

View full text Add to dashboard Cite

Section: Discussionmentioning

confidence: 99%

Dispersion Energies with the i-DMFT Method

Hu,

Sheng,

Wang

et al. 2024

J. Chem. Theory Comput.

View full text Add to dashboard Cite

Probing Collins Conjecture with correlation energies and entanglement entropies for the ground and excited states in the helium iso‐electronic sequence

Lin,

2024

Int J of Quantum Chemistry

View full text Add to dashboard Cite

In the present work, we present an investigation of Collins Conjecture, a hypothesis made by D. M. Collins in 1993 relating correlation energy and entanglement entropy, by calculating the ground state and singly‐excited triplet‐spin 1s2s 3S and 1s3s 3S state energies of the helium iso‐electronic sequence, with Z = 2–15. By using extensive orthonormal configuration interaction (CI) type wave functions with B‐Spline basis up to about 6000 terms, linear entropy and von Neumann entropy for the abovementioned atomic systems are determined. Together with the Hartree‐Fock energies obtained following a self‐consistent field theory, we have found that there exist linearly proportionalities between the renormalized correlation energies and entanglement entropies of both linear and von Neumann, showing a support for Collins Conjecture applicable to the ground and singly‐excited triplet‐spin states in the helium sequence, for a range of finite Z‐values.

show abstract