Pulay-type formula for surface stress in a local-density-functional, linear combination of atomic orbitals, electronic-structure calculation
1991; American Physical Society; Volume: 44; Issue: 8 Linguagem: Inglês
10.1103/physrevb.44.3916
ISSN1095-3795
Autores Tópico(s)High-pressure geophysics and materials
ResumoA formula for surface stress is derived, for self-consistent linear combination of atomic orbitals calculations of surface electronic structure. The formula yields the exact strain derivative of the energy for any choice of localized-orbital basis.
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