RECORD
Density Functional Theory Transformed into a One-electron Reduced Density Matrix Functional Theory for the Capture of Static Correlation
Chemical Physics · Submitted 11 Jan 2022
abstract compiled · 2026-09-23 · no language-model review
The authors' main claim Our approach, which we implement by quadratic semidefinite programming at DFT's computational scaling of $O(r^{3})$, yields substantial improvements over traditional DFT in the description of static correlation in chemical structures and processes such as singlet biradicals and bond dissociations.
The compiled record
The paper's own sentences, arranged. Each label is drawn from a closed vocabulary; the number beside it is the probability the classifier gave that label. Numbers in the tables are the authors', checked by code. No sentence in this record was written by a model.
Open the compiled record
The abstract, sentence by sentence
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically transformed into a one-electron reduced-density-matrix (1-RDM) functional theory, which can address the limitations of DFT while retaining favorable computational scaling compared to wavefunction-based approaches. In addition to relaxing the idempotency restriction on the 1-RDM in the kinetic energy term, we add a quadratic 1-RDM-based term to DFT's density-based exchange-correlation functional. Our approach, which we implement by quadratic semidefinite programming at DFT's computational scaling of $O(r^{3})$, yields substantial improvements over traditional DFT in the description of static correlation in chemical structures and processes such as singlet biradicals and bond dissociations.
background contribution method result interpretation main claim
| # | sentence | role | the authors' own work | states the main conclusion | strength |
|---|---|---|---|---|---|
| s0 | Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. | background 0.92 | 0.08 | 0.03 | asserted 1.00 |
| s1 | Here we show that DFT can be formally and practically transformed into a one-electron reduced-density-matrix (1-RDM) functional theory, which can address the limitations of DFT while retaining favorable computational scaling compared to wavefunction-based approaches. | contribution 1.00 | 0.94 | 0.80 | asserted 1.00 |
| s2 | In addition to relaxing the idempotency restriction on the 1-RDM in the kinetic energy term, we add a quadratic 1-RDM-based term to DFT's density-based exchange-correlation functional. | method 0.90 | 0.92 | 0.06 | asserted 0.99 |
| s3 | Our approach, which we implement by quadratic semidefinite programming at DFT's computational scaling of $O(r^{3})$, yields substantial improvements over traditional DFT in the description of static correlation in chemical structures and processes such as singlet biradicals and bond dissociations. | result 0.92 | 0.96 | 0.60 | asserted 1.00 |
What was examined, and what was not
- arXiv listing abstract v1
- full text
- figures and tables
- references and citing sentences
- relations to other papers
- P abstract
- S sections
- T body sentences
- C citations
- R cross-paper relations
The paper
Original abstract
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically transformed into a one-electron reduced-density-matrix (1-RDM) functional theory, which can address the limitations of DFT while retaining favorable computational scaling compared to wavefunction-based approaches. In addition to relaxing the idempotency restriction on the 1-RDM in the kinetic energy term, we add a quadratic 1-RDM-based term to DFT's density-based exchange-correlation functional. Our approach, which we implement by quadratic semidefinite programming at DFT's computational scaling of $O(r^{3})$, yields substantial improvements over traditional DFT in the description of static correlation in chemical structures and processes such as singlet biradicals and bond dissociations.
Human review
How the literature uses it
1 arXiv paper cite this in 2 sentences
Papers citing it · 1 sentence without a confident label
Uses its method or tool 1 paper
-
The RDMFT calculations are solved using a self-consistent-field (SCF) procedure at $𝒪(N^3)$ scaling, described in Refs. [ref] , in which the solution of the semidefinite program is computed at each SCF iteration with the splitting conic solver (SCS) [ref] in the CVXPY Python program [ref] .
Enhancing Density Functional Theory for Static Correlation in Large Molecules · Introduction · 0.99
Discussion
Know something about this paper? Leave a comment, or highlight any passage above to comment on it.