AI Article Synopsis
- The text explains a method for constructing all one-electron reduced density matrices (1-RDMs) that match a specific electron density using a finite set of basis functions.
- It challenges the common belief that dependencies in basis functions hinder the process, instead showing they can be beneficial.
- The authors demonstrate their approach through examples, showing how to apply representability conditions to ensure the constructed 1-RDMs are physically valid for the given density.
Article Abstract
We show how to construct analytically all one-electron reduced density matrices (1-RDMs) compatible with a given electron density within a finite basis set, provided that the density is specified as a symmetric quadratic form in terms of the basis functions. Contrary to the current belief, exact linear dependencies in the basis function products assist, rather than hinder, such constructions. By applying the -representability conditions to the analytically reconstructed 1-RDMs, one can perform a constrained search over physically acceptable 1-RDMs that yield a given finite-basis-set density. The discussion is illustrated with worked-out examples.
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Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11210478 | PMC |
| http://dx.doi.org/10.1021/acs.jctc.4c00398 | DOI Listing |
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