## $GW$ calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

## Abstract

In a recent paper we presented an approach to evaluate quasiparticle energies based on the spectral decomposition of the static dielectric matrix. This method does not require the calculation of unoccupied electronic states or the direct diagonalization of large dielectric matrices, and it avoids the use of plasmon-pole models. The numerical accuracy of the approach is controlled by a single parameter, i.e., the number of eigenvectors used in the spectral decomposition of the dielectric matrix. Here we present a comprehensive validation of the method, encompassing calculations of ionization potentials and electron affinities of various molecules and of band gaps for several crystalline and disordered semiconductors. Lastly, we demonstrate the efficiency of our approach by carrying out $GW$ calculations for systems with several hundred valence electrons.

- Authors:

- Univ. of California, Davis, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Vietnam Academy of Science and Technology, Hanoi (Vietnam)
- Univ. of California, Davis, CA (United States); Univ. de Lorraine and CNRS, Vandoeuvre-les-Nancy (France)
- Univ. of California, Davis, CA (United States)

- Publication Date:

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

- Sponsoring Org.:
- USDOE

- OSTI Identifier:
- 1351134

- Alternate Identifier(s):
- OSTI ID: 1102164

- Report Number(s):
- LLNL-JRNL-613237

Journal ID: ISSN 1098-0121; PRBMDO

- Grant/Contract Number:
- AC52-07NA27344

- Resource Type:
- Accepted Manuscript

- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics

- Additional Journal Information:
- Journal Volume: 87; Journal Issue: 15; Journal ID: ISSN 1098-0121

- Publisher:
- American Physical Society (APS)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

### Citation Formats

```
Pham, T. Anh, Nguyen, Huy -Viet, Rocca, Dario, and Galli, Giulia. GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods. United States: N. p., 2013.
Web. doi:10.1103/PhysRevB.87.155148.
```

```
Pham, T. Anh, Nguyen, Huy -Viet, Rocca, Dario, & Galli, Giulia. GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods. United States. doi:10.1103/PhysRevB.87.155148.
```

```
Pham, T. Anh, Nguyen, Huy -Viet, Rocca, Dario, and Galli, Giulia. Fri .
"GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods". United States. doi:10.1103/PhysRevB.87.155148. https://www.osti.gov/servlets/purl/1351134.
```

```
@article{osti_1351134,
```

title = {GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods},

author = {Pham, T. Anh and Nguyen, Huy -Viet and Rocca, Dario and Galli, Giulia},

abstractNote = {In a recent paper we presented an approach to evaluate quasiparticle energies based on the spectral decomposition of the static dielectric matrix. This method does not require the calculation of unoccupied electronic states or the direct diagonalization of large dielectric matrices, and it avoids the use of plasmon-pole models. The numerical accuracy of the approach is controlled by a single parameter, i.e., the number of eigenvectors used in the spectral decomposition of the dielectric matrix. Here we present a comprehensive validation of the method, encompassing calculations of ionization potentials and electron affinities of various molecules and of band gaps for several crystalline and disordered semiconductors. Lastly, we demonstrate the efficiency of our approach by carrying out GW calculations for systems with several hundred valence electrons.},

doi = {10.1103/PhysRevB.87.155148},

journal = {Physical Review. B, Condensed Matter and Materials Physics},

number = 15,

volume = 87,

place = {United States},

year = {2013},

month = {4}

}

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