Quasiatomic Orbital &mdash Data Archive

1. "Quasiatomic Orbitals for ab initio tight-binding analysis"      Phys. Rev. B   78,   245112  (2008)      [ Online | PDF ]
     Xiaofeng Qian, Ju Li, Liang Qi, Cai-Zhuang Wang, Tzu-Liang Chan, Yong-Xin Yao, Kai-Ming Ho, and Sidney Yip.

• QO Data:
  • Silane (SiH4)
  • Methane (CH4)
  • Silicon (diamond-cubic structured Si)
  • Silicon Carbide (Zinc-Blende structured SiC)
  • Iron (BCC Fe)
  • Aluminum (FCC Al)
  • Magnesium diboride (HCP MgB2)
  • Molybdenum (BCC Mo)
  
  
• "input/" folder holds two types of input:
  • (a) python scripts for Dacapo DFT electronic ground state calculations (band structure and density of states)
  • (b) "QOInput.m": matlab script for post-processing of DFT data and QO construction
  
  
• "output/" folder holds:
  • (a) "DFTresult.nc": DFT ground state information in the NetCDF format
  • (b) "QO/": raw data of QO construction and analysis in MAT (Matlab) or XSF/BXSF (XCrySDen) format, including
    • QO orbitals
    • Band structure (total/QO-projected)
    • Density of states (total/QO-projected)
    • Mulliken overlap population matrix
    • Bond order matrix
    • Fermi surface
  • (c) "Figure/": isosurface plots and data figures of the above raw data
  
  
• Note that the quasiatomic orbital construction for all the data here are using our new QO method, which is specified by "Input.CombineScheme = ['Direct'];" in the input file "QOInput.m". We are NOT using the original Lu and Ruedenberg's QUAMBO method in this manuscript.