Application of the linear combination of muffin-tin orbitals energy-band method to surfaces and molecules
- 15 October 1976
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 14 (8), 3398-3405
- https://doi.org/10.1103/physrevb.14.3398
Abstract
The linear combination of muffin-tin orbitals method has been used to calculate the electronic properties of thin films of transition metals. A detailed discussion of these calculations is presented. We have also applied the method to calculate the energy levels of a single molecule. Finally, we show that the muffin-tin orbital basis set can be augmented with either Slater-type or Gaussian-type orbitals to facilitate more accurate molecular calculations.
Keywords
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