Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4940140
Keywords
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Funding
- NSFC [21273011, 21173006, 21290192]
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An exact two-component (X2C) relativistic density functional theory in terms of atom-centered basis functions is proposed for relativistic calculations of band structures and structural properties of periodic systems containing heavy elements. Due to finite radial extensions of the local basis functions, the periodic calculation is very much the same as a molecular calculation, except only for an Ewald summation for the Coulomb potential of fluctuating periodic monopoles. For comparison, the nonrelativistic and spin-free X2C counterparts are also implemented in parallel. As a first and pilot application, the band gaps, lattice constants, cohesive energies, and bulk moduli of AgX (X = Cl, Br, I) are calculated to compare with other theoretical results. (C) 2016 AIP Publishing LLC.
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