期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 20, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4767775
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资金
- Deutsche Forschungsgemeinschaft (DFG) [1145]
We present a density fitted local configuration interaction singles (CIS) method for calculating optical bandgaps in 3D-periodic systems. We employ an Ewald technique to carry out infinite lattice summations for the exciton-exciton interaction, and robust product-density specific local density fitting in direct space for the electron-hole interaction. Moreover, we propose an alternative to the usual cyclic model with Born-von Karman periodic boundary conditions, the so called Wigner-Seitz supercell truncated infinite model, which exhibits much improved convergence of the CIS excitation energy with respect to the size of the supercell. Test calculations on a series of prototypical systems demonstrate that the method at the present stage can be used to calculate the excitonic bandgaps of 3D periodic systems with up to a dozen atoms in the unit cell, ranging from wide-gap insulators to semiconductors. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767775]
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