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arXiv:0907.0071 · AIP conference proceedings

Energy Functional Based on Natural Orbitals and Occupancies for Static Properties of Nuclei

Denis Lacroix A, Matko Milin, Tamara Niksic, S. Szilner, Dario Vretenar

Published Jan 1, 2009• 0 citations
arXivHTMLPDF

Abstract

The possibility to use functionals of occupation numbers and natural orbitals for interacting fermions is discussed as an alternative to multi‐reference energy density functional method. An illustration based on the two‐level Lipkin model is discussed.
DOI
10.1063/1.3232085

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A density matrix functional theory is constructed semi-empirically for the two-level Lipkin model. This theory, based on natural orbitals and occupation numbers, is shown to provide a good description for the ground state energy of the system as the two-body interaction and particle number vary. The application of density matrix functional theory to the Lipkin model illustrates that it could be a valuable tool for systems presenting a shape phase transition such as nuclei. The improvement of one-body observables description as well as the interest for energy density functional theory are discussed.
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Fundamentals of energy density functional in nuclear physics are presented. Much attention is paid to a mathematically rigorous treatment of deriving the energy density functional. The specific features of the density functional used in studying many-nucleon systems, which is quite different from that used in many-electron systems, are also shown. The intended audience are physicists, chemists and mathematicians. In particular those who will start to study the density functional theory are intended.
The ground-state properties of the half-filled Hubbard model are investigated in the framework of lattice density functional theory. The single-particle density matrix ${\ensuremath{\gamma}}_{ij\ensuremath{\sigma}}$ is regarded as the central variable of the many-body problem, where iii and jjj refer to the lattice sites and $\ensuremath{\sigma}$ to the spin. The interaction-energy functional $W[{\ensuremath{\gamma}}_{ij\ensuremath{\sigma}}]$ is calculated exactly for representative finite periodic systems by performing exact Lanczos diagonalizations. The relationship between $W[{\ensuremath{\gamma}}_{ij\ensuremath{\sigma}}]$ and the entropy $S[{\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}]$ of independent fermions with natural-orbital occupations ${\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}$ is analyzed. A simple approximation to the interaction energy of the half-filled Hubbard model is proposed, which takes the form $W=W(S[{\ensuremath{\eta}}_{\mathbit{k}\ensuremath{\sigma}}])$. Using this functional we derive the ground-state energy, kinetic energy, average number of double occupations, charge distribution, magnetic susceptibility, and field-induced spin polarization in one-, two-, and three-dimensional periodic lattices. The limit of infinite dimensions is also explored. The accuracy of the method is assessed by comparison with available exact numerical or analytical results. Goals, limitations, and possible extensions of the domain of applicability of the functional are discussed.