期刊
PHYSICAL REVIEW B
卷 80, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.085118
关键词
Brillouin zones; electronic density of states; HF calculations; perturbation theory; photoelectron spectra; polymers
资金
- National Science Foundation [CHE-0844448]
- Department of Energy [DE-FG02-04ER15621]
- American Chemical Society Petroleum Research Fund [48440-AC6]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0844448, 1118616] Funding Source: National Science Foundation
An application of second-order many-body perturbation theory to energies and energy bands of polymers is often hindered by the steep polynomial dependence of its computational cost on the number of wave vector sampling points (K) in the Brillouin zone (BZ). It is shown that a Hartree-Fock (HF) calculation with a large value of K (120 in the first BZ) followed by a second-order many-body perturbation calculation with a much smaller value (K=6) can lead to reliable, interpolated correlated energy bands and density of states of a polymer at less than 1% of the computational cost of the conventional approach. Quantitative simulations on photoelectron spectra of trans- and cis-polyacetylenes and polyethylene show that the correlated energy bands and densities of states thus obtained agree quantitatively with the observed and are significant (sometimes qualitative) improvements over the HF results. The energy bands and photoelectron spectra of polydiacetylene are predicted by this method to assist in the interpretation of future high-resolution measurements.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据