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 4593-4602

Driving Forces

Sustainable development

Innovation and entrepreneurship

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Transport

Energy

Materials Science

Roots

Basic sciences

Subject Categories

Atom and Molecular Physics and Optics

Condensed Matter Physics

DOI

10.1063/1.1645787

More information

Created

10/8/2017