Abstract
In this work, we study the entropic regularization of the strictly correlated electrons formalism, discussing the implications for density functional theory and establishing a link with earlier works on quantum kinetic energy and classical entropy. We carry out a very preliminary investigation (using simplified models) on the use of the solution of the entropic regularized problem to build approximations for the kinetic correlation functional at large coupling strengths. We also analyze lower and upper bounds to the Hohenberg-Kohn functional using the entropic regularized strictly correlated electrons problem.
| Original language | English |
|---|---|
| Pages (from-to) | 488-498 |
| Number of pages | 11 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 16 |
| Issue number | 1 |
| Early online date | 19 Dec 2019 |
| DOIs | |
| Publication status | Published - 1 Jan 2020 |
Funding
Financial support was provided by the H2020/MSCA-IF “OTmeetsDFT” [grant 795942] and the European Research Council under H2020/ERC Consolidator Grant “corr-DFT” [grant 648932]. The authors thank S. Di Marino and L. Nenna for fruitful discussions. All of the authors contributed equally to this work.
| Funders | Funder number |
|---|---|
| Horizon 2020 Framework Programme | 648932, 795942 |
| European Research Council |
