期刊
PHYSICAL REVIEW B
卷 84, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.165131
关键词
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资金
- UK Engineering and Physical Sciences Research Council (EPSRC)
- Engineering and Physical Sciences Research Council (EPSRC) [EP/G055882/1]
- HPC Software Development call
- Royal Society
- Engineering and Physical Sciences Research Council [EP/G055882/1, EP/G05567X/1] Funding Source: researchfish
- EPSRC [EP/G05567X/1, EP/G055882/1] Funding Source: UKRI
A new method for calculating optical absorption spectra within linear-scaling density functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham states. Three different schemes are compared and the most promising of these, based on the use of a projection operator, has been implemented in a fully functional LS-DFT code. The method has been applied to the calculation of optical absorption spectra for the metal-free phthalocyanine molecule and the conjugated polymer poly(para-phenylene). Excellent agreement with results from a traditional DFT code is obtained.
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