Published April 30, 2005 | Version v1
Journal article

Ab initio Gutzwiller method: first application to plutonium

  • 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.