## Assessing Density-Functional Theory for Equation-Of-State

## Abstract

We report that the last decade has seen a continued development of better experimental techniques to measure equation-of-state (EOS) for various materials. These improvements of both static and shock-compression approaches have increased the accuracy of the EOS and challenged the complimentary theoretical modeling. The conventional modeling of EOS, at least at pressure and temperature conditions that are not too extreme, is founded on density-functional theory (DFT). Naturally, there is an increased interest in the accuracy of DFT as the measurements are becoming more refined and there is a particular interest in the robustness and validity of DFT at conditions where experimental data are not available. Here, we consider a broad and large set of 64 elemental solids from low atomic number Z up to the very high Z actinide metals. The intent is to compare DFT with experimental zero-temperature isotherms up to 1 Mbar (100 GPa) and draw conclusions regarding the theoretical (DFT) error and quantify a reasonable and defensible approach to define the theoretical uncertainty. Finally, we find that in all 64 cases the DFT error at high pressure is smaller than or equal to the DFT error at lower pressures which thus provides an upper bound to themore »

- Authors:

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

- Publication Date:

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

- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)

- OSTI Identifier:
- 1466183

- Report Number(s):
- LLNL-JRNL-744674

Journal ID: ISSN 2079-3197; 899826

- Grant/Contract Number:
- AC52-07NA27344

- Resource Type:
- Accepted Manuscript

- Journal Name:
- Computation

- Additional Journal Information:
- Journal Volume: 6; Journal Issue: 1; Journal ID: ISSN 2079-3197

- Publisher:
- MDPI

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 97 MATHEMATICS AND COMPUTING; density-functional theory; equation-of-state

### Citation Formats

```
Soderlind, Per, and Young, David A. Assessing Density-Functional Theory for Equation-Of-State. United States: N. p., 2018.
Web. doi:10.3390/computation6010013.
```

```
Soderlind, Per, & Young, David A. Assessing Density-Functional Theory for Equation-Of-State. United States. doi:10.3390/computation6010013.
```

```
Soderlind, Per, and Young, David A. Sat .
"Assessing Density-Functional Theory for Equation-Of-State". United States. doi:10.3390/computation6010013. https://www.osti.gov/servlets/purl/1466183.
```

```
@article{osti_1466183,
```

title = {Assessing Density-Functional Theory for Equation-Of-State},

author = {Soderlind, Per and Young, David A.},

abstractNote = {We report that the last decade has seen a continued development of better experimental techniques to measure equation-of-state (EOS) for various materials. These improvements of both static and shock-compression approaches have increased the accuracy of the EOS and challenged the complimentary theoretical modeling. The conventional modeling of EOS, at least at pressure and temperature conditions that are not too extreme, is founded on density-functional theory (DFT). Naturally, there is an increased interest in the accuracy of DFT as the measurements are becoming more refined and there is a particular interest in the robustness and validity of DFT at conditions where experimental data are not available. Here, we consider a broad and large set of 64 elemental solids from low atomic number Z up to the very high Z actinide metals. The intent is to compare DFT with experimental zero-temperature isotherms up to 1 Mbar (100 GPa) and draw conclusions regarding the theoretical (DFT) error and quantify a reasonable and defensible approach to define the theoretical uncertainty. Finally, we find that in all 64 cases the DFT error at high pressure is smaller than or equal to the DFT error at lower pressures which thus provides an upper bound to the error at high compression.},

doi = {10.3390/computation6010013},

journal = {Computation},

number = 1,

volume = 6,

place = {United States},

year = {2018},

month = {2}

}