Published August 15, 1991
| Version v1
Journal article
Pulay-type formula for surface stress in a local-density-functional, linear combination of atomic orbitals, electronic-structure calculation
Description
A 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
Additional details
Publishing Information
- Journal Title
- Physical Review, B: Condensed Matter
- Journal Volume
- 44
- Journal Issue
- 8
- Series
- Phys. Rev., B: Condens. Matter.
- Journal Page Range
- 3916-3925
- ISSN
- 0163-1829
- CODEN
- PRBMD
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 22086801
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- ELECTRONIC STRUCTURE; LCAO METHOD; SELF-CONSISTENT FIELD; STRESSES; SURFACES