Potential-energy surfaces for excited states in extended systems
Journal article, 2004
The first-principles calculations of potential-energy surfaces were performed for excited states in a number of illustrative systems, including dimers (H 2 and NaCl) and gas-surface systems by using simple and physically intuitive method. The principle was based on density-functional theory and was a generalization of the δ self-consistent field (δSCF) method, where electron-hole pairs were introduced in order to model excited states. The excitation were identified by analysis of calculated electron orbitals, local densities of states and charge densities. The chemiluminescence of halogen molecules impinging on a alkali-metal surface was calculated.
density-functional theory
electronic excitations
metal-surfaces
exchange
loss spectroscopy
charge-transfer
molecules
self-consistent-field
formalism
generalized gradient approximation
Author
Anders Hellman
Chalmers, Applied Physics, Chemical Physics
Behrooz Razaznejad
Chalmers, Applied Physics
Bengt I. Lundqvist
Chalmers, Applied Physics, Materials and Surface Theory
Journal of Chemical Physics
0021-9606 (ISSN) 1089-7690 (eISSN)
Vol. 120 10 4593-4602Driving Forces
Sustainable development
Innovation and entrepreneurship
Areas of Advance
Nanoscience and Nanotechnology
Transport
Energy
Materials Science
Roots
Basic sciences
Subject Categories
Atom and Molecular Physics and Optics
Condensed Matter Physics
DOI
10.1063/1.1645787