Published April 30, 2005
| Version v1
Journal article
Ab initio Gutzwiller method: first application to plutonium
Creators
- 1. CNRS-LEPES, 25 Av. des Martyrs BP166, Grenoble Cedex 9 38042 (France)
- 2. Centre d' Etudes de Bruyeres-le-Chatel, Departement de Physique Theorique et Appliquees, 916 80 Bruyeres-le-Chatel (France)
Description
Using a density matrix approach to Gutzwiller method, we present a formalism to treat ab initio multiband tight-binding Hamiltonians including local Coulomb interaction in a solid, like, e.g., the degenerate Hubbard model. After minimization with respect to the variational parameters, the approximate ground state is obtained, providing the equilibrium properties of a material. Finally, the method is coupled to the so-called 'linearized muffin-tin orbitals' technique. The first application to Pu is presented
Additional details
Identifiers
- DOI
- 10.1016/j.physb.2005.01.226;
- arXiv
- arXiv:cond-mat/0509321v1;
- PII
- S0921-4526(05)00251-6;
Publishing Information
- Journal Title
- Physica. B, Condensed Matter
- Journal Volume
- 359-361
- Journal Page Range
- p. 783-785
- ISSN
- 0921-4526
- CODEN
- PHYBE3
Conference
- Title
- International conference on strongly correlated electron systems
- Acronym
- SCES '04
- Dates
- 26-30 Jul 2004
- Place
- Karlsruhe (Germany)
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 37067884
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- CORRELATIONS; DENSITY MATRIX; EQUILIBRIUM; GROUND STATES; HAMILTONIANS; HUBBARD MODEL; MINIMIZATION; MUFFIN-TIN POTENTIAL; PLUTONIUM; SOLIDS; VARIATIONAL METHODS
- Descriptors DEC
- ACTINIDES; CALCULATION METHODS; CRYSTAL MODELS; ELEMENTS; ENERGY LEVELS; MATHEMATICAL MODELS; MATHEMATICAL OPERATORS; MATRICES; METALS; OPTIMIZATION; POTENTIALS; QUANTUM OPERATORS; TRANSURANIUM ELEMENTS
Optional Information
- Copyright
- Copyright (c) 2005 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.