Calculating the density of states and optical-absorption spectra of large quantum systems by the plane-wave moments method
Journal Article
·
· Physical Review, B: Condensed Matter; (United States)
- National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)
The moments method is used to calculate the density of states and optical-absorption spectra of large quantum systems. This method uses random wave functions to calculate 500 Chebyshev moments of the density of states (500[sup 2] for the optical-absorption spectra), and transforms these moments back to energy space. The results compare well with direct calculations on a large, 2048 Si-atom bulklike supercell system. To demonstrate its utility, the spectra of a realistic quantum dot with 1035 Si and 452 H atoms are calculated using an empirical pseudopotential Hamiltonian and a plane-wave basis of wave functions.
- DOE Contract Number:
- AC02-83CH10093
- OSTI ID:
- 5091196
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 49:15; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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