Designing explicit functionals for the charge density in terms of a potential
Fuente:
arXiv
Salvato in:
| Autori principali: | , , , , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2026
|
| Soggetti: | |
| Accesso online: | |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866909011874414592 |
|---|---|
| author | Güneş, Muhammed Hüseyin Aouina, Ayoub Gorelov, Vitaly Gatti, Matteo Reining, Lucia |
| author_facet | Güneş, Muhammed Hüseyin Aouina, Ayoub Gorelov, Vitaly Gatti, Matteo Reining, Lucia |
| contents | One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for the Kohn-Sham exchange-correlation potential. In the present work, we examine to what extent we can use model data to design functionals directly for observables of materials. In particular, we study different approximations for the charge density of real inhomogeneous materials expressed as a simple, explicit functional of a given Kohn-Sham potential, using as central building block the Lindhard density-density response function of the homogeneous electron gas. Our increasingly realistic set of approximations includes a fully nearsighted expression equivalent to the Thomas-Fermi approximation, functional Taylor expansions, and different approximations to the Connector Theory developed in [Aouina \textit{et al.}, npj Computational Materials {\bf 11}, 242 (2025)]. In all cases, the charge density is obtained without ever solving the Kohn-Sham Schrödinger equation. Results for cubic helium, a prototypical strongly inhomogeneous material, systematically improve with higher levels of approximation, indicating that this is a promising route to obtain expressions that are relatively simple to calculate and to analyze. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_02492 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Designing explicit functionals for the charge density in terms of a potential Güneş, Muhammed Hüseyin Aouina, Ayoub Gorelov, Vitaly Gatti, Matteo Reining, Lucia Materials Science Other Condensed Matter Computational Physics One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for the Kohn-Sham exchange-correlation potential. In the present work, we examine to what extent we can use model data to design functionals directly for observables of materials. In particular, we study different approximations for the charge density of real inhomogeneous materials expressed as a simple, explicit functional of a given Kohn-Sham potential, using as central building block the Lindhard density-density response function of the homogeneous electron gas. Our increasingly realistic set of approximations includes a fully nearsighted expression equivalent to the Thomas-Fermi approximation, functional Taylor expansions, and different approximations to the Connector Theory developed in [Aouina \textit{et al.}, npj Computational Materials {\bf 11}, 242 (2025)]. In all cases, the charge density is obtained without ever solving the Kohn-Sham Schrödinger equation. Results for cubic helium, a prototypical strongly inhomogeneous material, systematically improve with higher levels of approximation, indicating that this is a promising route to obtain expressions that are relatively simple to calculate and to analyze. |
| title | Designing explicit functionals for the charge density in terms of a potential |
| topic | Materials Science Other Condensed Matter Computational Physics |
| url | https://arxiv.org/abs/2605.02492 |