Based on a computational procedure for determining the functional derivative with respect to the density of any antisymmetric N-particle wave function for a non-interacting system that leads to the density, we devise a test as to whether or not a wave function known to lead to a given density corresponds to a solution of a Schrödinger equation for some potential. We examine explicitly the case of non-interacting systems described by Slater determinants. Here, numerical examples for the cases of a one-dimensional square-well potential with infinite walls and the harmonic oscillator potential illustrate the formalism.

- Publication Date:

- Report Number(s):
- LLNL-JRNL-694518

Journal ID: ISSN 2079-3197

- Grant/Contract Number:
- AC52-07NA27344

- Type:
- Accepted Manuscript

- Journal Name:
- Computation

- Additional Journal Information:
- Journal Volume: 4; Journal Issue: 3; Journal ID: ISSN 2079-3197

- Publisher:
- MDPI

- Research Org:
- Lawrence Livermore National Lab., Livermore, CA (United States)

- Sponsoring Org:
- USDOE

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; density functional theory; v-representability; constrained search

- OSTI Identifier:
- 1281663

```
Dane, Markus, and Gonis, Antonios.
```*On the v-representabilty problem in density functional theory: Application to non-interacting systems*. United States: N. p.,
Web. doi:10.3390/computation4030024.

```
Dane, Markus, & Gonis, Antonios.
```*On the v-representabilty problem in density functional theory: Application to non-interacting systems*. United States. doi:10.3390/computation4030024.

```
Dane, Markus, and Gonis, Antonios. 2016.
"On the v-representabilty problem in density functional theory: Application to non-interacting systems". United States.
doi:10.3390/computation4030024. https://www.osti.gov/servlets/purl/1281663.
```

```
@article{osti_1281663,
```

title = {On the v-representabilty problem in density functional theory: Application to non-interacting systems},

author = {Dane, Markus and Gonis, Antonios},

abstractNote = {Based on a computational procedure for determining the functional derivative with respect to the density of any antisymmetric N-particle wave function for a non-interacting system that leads to the density, we devise a test as to whether or not a wave function known to lead to a given density corresponds to a solution of a Schrödinger equation for some potential. We examine explicitly the case of non-interacting systems described by Slater determinants. Here, numerical examples for the cases of a one-dimensional square-well potential with infinite walls and the harmonic oscillator potential illustrate the formalism.},

doi = {10.3390/computation4030024},

journal = {Computation},

number = 3,

volume = 4,

place = {United States},

year = {2016},

month = {7}

}