DOI: 10.1063/1.1385370. Current density functional theory for optical spectra: A polarization functional

Current density functional theory for optical spectra: A polarization functional

10.1063/1.1385370

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In this paper we present a new approach to calculate optical spectra, which for the first time uses a polarization dependent functional within current density functional theory (CDFT), which was proposed by Vignale and Kohn [Phys. Rev. Lett. 77, 2037 (1996)]. This polarization dependent functional includes exchange-correlation (xc) contributions in the effective macroscopic electric field. This functional is used to calculate the optical absorption spectrum of several common semiconductors. We achieved in all cases good agreement with experiment.

Bibliography

de Boeij, P. L., Kootstra, F., Berger, J. A., van Leeuwen, R., & Snijders, J. G. (2001). Current density functional theory for optical spectra: A polarization functional. The Journal of Chemical Physics, 115(5), 1995â1999.

Authors 5

P. L. de Boeij (first)
F. Kootstra (additional)
J. A. Berger (additional)
R. van Leeuwen (additional)
J. G. Snijders (additional)

References 23 Referenced 72

10.1103/PhysRevLett.52.997 / Phys. Rev. Lett. (1984)
10.1103/PhysRevLett.77.2037 / Phys. Rev. Lett. (1996)
10.1063/1.481315 / J. Chem. Phys. (2000)
{'key': '2024021104190346900_r4', 'first-page': '7071', 'volume': '62', 'year': '2000', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (2000)
{'key': '2024021104190346900_r5'}
10.1103/PhysRevLett.79.4878 / Phys. Rev. Lett. (1997)
10.1103/PhysRevLett.74.4035 / Phys. Rev. Lett. (1995)
10.1103/PhysRevLett.78.294 / Phys. Rev. Lett. (1997)
{'key': '2024021104190346900_r8', 'first-page': '1124', 'volume': '56', 'year': '1997', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1997)
{'key': '2024021104190346900_r9', 'first-page': '781', 'volume': '8', 'year': '1996', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter (1996)
{'key': '2024021104190346900_r10', 'first-page': 'L475', 'volume': '9', 'year': '1997', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter (1997)
10.1103/PhysRevB.58.12758 / Phys. Rev. B (1998)
10.1103/PhysRevB.60.7966 / Phys. Rev. B (1999)
10.1103/PhysRevB.27.985 / Phys. Rev. B (1983)
{'key': '2024021104190346900_r14'}
10.1103/PhysRevB.7.3810 / Phys. Rev. B (1973)
10.1103/PhysRevB.57.R9385 / Phys. Rev. B (1998)
{'key': '2024021104190346900_r17'}
10.1103/PhysRevB.24.3417 / Phys. Rev. B (1981)
10.1103/PhysRev.179.740 / Phys. Rev. (1969)
10.1103/PhysRevB.1.2661 / Phys. Rev. B (1970)
10.1103/PhysRevB.54.13416 / Phys. Rev. B (1996)
10.1103/PhysRevLett.80.4510 / Phys. Rev. Lett. (1998)

Dates

Type	When
Created	23 years ago (July 26, 2002, 8:44 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 11:19 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 11:40 p.m.)
Issued	24 years ago (Aug. 1, 2001)
Published	24 years ago (Aug. 1, 2001)
Published Print	24 years ago (Aug. 1, 2001)

Funders 0

None

BibTeX

@article{de_Boeij_2001, title={Current density functional theory for optical spectra: A polarization functional}, volume={115}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1385370}, DOI={10.1063/1.1385370}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={de Boeij, P. L. and Kootstra, F. and Berger, J. A. and van Leeuwen, R. and Snijders, J. G.}, year={2001}, month=aug, pages={1995–1999} }

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