# Finite-temperature exchange-correlation theory for dense, partially ionized matter

## Abstract

The importance of exchange-correlation in dense, partially-ionized matter at elevated temperatures is demonstrated using ab initio theoretical methods. Good agreement with the Kohn-Sham exchange model, as extended to finite temperatures by Gupta and Rajagopal, is obtained for the Be Hugoniot at maximum compression. Exchange correlation is achieved by calculating the quantum average of the electron-electron interaction using the spectral solution of the time-dependent Schrodinger equation, which is a superposition of eigenfunctions. The quantum average of the electron-electron interaction has strong temporal fluctuations about a stationary time average. The eigenfunctions calculated in the temporally fluctuating potential are sensibly stationary.

- Authors:

- Publication Date:

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

- Sponsoring Org.:
- USDOE

- OSTI Identifier:
- 947251

- Report Number(s):
- UCRL-JRNL-227046

Journal ID: ISSN 0163-1829; PRBMDO; TRN: US0901837

- DOE Contract Number:
- W-7405-ENG-48

- Resource Type:
- Journal Article

- Resource Relation:
- Journal Name: Physical Review B, vol. 75, no. 1, February 1, 2007, pp. 052101; Journal Volume: 75; Journal Issue: 1

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; COMPRESSION; EIGENFUNCTIONS; ELECTRON-ELECTRON INTERACTIONS; FLUCTUATIONS; PERIPHERAL MODELS

### Citation Formats

```
Ritchie, A B.
```*Finite-temperature exchange-correlation theory for dense, partially ionized matter*. United States: N. p., 2006.
Web.

```
Ritchie, A B.
```*Finite-temperature exchange-correlation theory for dense, partially ionized matter*. United States.

```
Ritchie, A B. Thu .
"Finite-temperature exchange-correlation theory for dense, partially ionized matter". United States.
doi:. https://www.osti.gov/servlets/purl/947251.
```

```
@article{osti_947251,
```

title = {Finite-temperature exchange-correlation theory for dense, partially ionized matter},

author = {Ritchie, A B},

abstractNote = {The importance of exchange-correlation in dense, partially-ionized matter at elevated temperatures is demonstrated using ab initio theoretical methods. Good agreement with the Kohn-Sham exchange model, as extended to finite temperatures by Gupta and Rajagopal, is obtained for the Be Hugoniot at maximum compression. Exchange correlation is achieved by calculating the quantum average of the electron-electron interaction using the spectral solution of the time-dependent Schrodinger equation, which is a superposition of eigenfunctions. The quantum average of the electron-electron interaction has strong temporal fluctuations about a stationary time average. The eigenfunctions calculated in the temporally fluctuating potential are sensibly stationary.},

doi = {},

journal = {Physical Review B, vol. 75, no. 1, February 1, 2007, pp. 052101},

number = 1,

volume = 75,

place = {United States},

year = {Thu Dec 21 00:00:00 EST 2006},

month = {Thu Dec 21 00:00:00 EST 2006}

}