Potential-energy surfaces for excited states in extended systems
Artikel i vetenskaplig tidskrift, 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
Författare
Anders Hellman
Chalmers, Teknisk fysik, Kemisk fysik
Behrooz Razaznejad
Chalmers, Teknisk fysik
Bengt I. Lundqvist
Chalmers, Teknisk fysik, Material- och ytteori
Journal of Chemical Physics
0021-9606 (ISSN) 1089-7690 (eISSN)
Vol. 120 10 4593-4602Drivkrafter
Hållbar utveckling
Innovation och entreprenörskap
Styrkeområden
Nanovetenskap och nanoteknik
Transport
Energi
Materialvetenskap
Fundament
Grundläggande vetenskaper
Ämneskategorier
Atom- och molekylfysik och optik
Den kondenserade materiens fysik
DOI
10.1063/1.1645787