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 4593-4602

Drivkrafter

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