Published May 12, 2010
| Version v1
Journal article
Origin of dissipative dynamics in correlated few electron systems
Creators
- 1. Theoretische Chemie, TU Muenchen, Lichtenbergstr. 4, 85747 Garching (Germany)
Description
Graphical abstract: Unidirectional dynamics in the valence electron system of sodium clusters of different sizes. - Abstract: We investigate the origin of the quasi-unidirectional behaviour of the entropy of the valence electrons of Nan clusters with n=2-8. The multi-electron wave function is propagated using the explicitly time-dependent configuration interaction approach, from which the dynamics of the reduced density operator can be calculated accurately. The entropy, as calculated from the reduced density operator, depends on the populations of the natural orbitals, for which a markedly different time dependence is found, compared to the populations of the Hartree-Fock orbitals.
Availability note (English)
Available from http://dx.doi.org/10.1016/j.chemphys.2010.02.009Additional details
Identifiers
- DOI
- 10.1016/j.chemphys.2010.02.009;
- PII
- S0301-0104(10)00057-1;
Publishing Information
- Journal Title
- Chemical Physics
- Journal Volume
- 370
- Journal Issue
- 1-3
- Journal Page Range
- p. 119-123
- ISSN
- 0301-0104
- CODEN
- CMPHC2
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 43125627
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ATOMIC CLUSTERS; CONFIGURATION INTERACTION; ELECTRON CORRELATION; ELECTRONS; ENTROPY; HARTREE-FOCK METHOD; SODIUM; TIME DEPENDENCE; VALENCE; WAVE FUNCTIONS
- Descriptors DEC
- ALKALI METALS; APPROXIMATIONS; CALCULATION METHODS; CORRELATIONS; ELEMENTARY PARTICLES; ELEMENTS; FERMIONS; FUNCTIONS; LEPTONS; METALS; PHYSICAL PROPERTIES; THERMODYNAMIC PROPERTIES
Optional Information
- Copyright
- Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.