1,411 research outputs found
Pure-state -representability in current-spin-density-functional theory
This paper is concerned with the pure-state -representability problem for
systems under a magnetic field. Necessary and sufficient conditions are given
for a spin-density matrix to be representable by a Slater
determinant. We also provide sufficient conditions on the paramagnetic current
for the pair to be Slater-representable in the
case where the number of electrons is greater than 12. The case is
left open
Existence of minimizers for Kohn-Sham within the Local Spin Density Approximation
The purpose of this article is to extend the work by Anantharaman and
Canc\`es [1], and prove the existence of minimizers for the spin-polarized
Kohn-Sham model in the presence of a magnetic field within the local spin
density approximation. We show that for any magnetic field that vanishes at
infinity, the existence of minimizers is ensured for neutral or positively
charged systems. The proof relies on classical concentration-compactness
techniques
Supercell calculations in the reduced Hartree-Fock model for crystals with local defects
In this article, we study the speed of convergence of the supercell reduced
Hartree-Fock~(rHF) model towards the whole space rHF model in the case where
the crystal contains a local defect. We prove that, when the defect is charged,
the defect energy in a supercell model converges to the full rHF defect energy
with speed , where is the volume of the supercell. The
convergence constant is identified as the Makov-Payne correction term when the
crystal is isotropic cubic. The result is extended to the non-isotropic case
A mathematical analysis of the GW0 method for computing electronic excited energies of molecules
This paper analyses the GW method for finite electronic systems. In a first
step, we provide a mathematical framework for the usual one-body operators that
appear naturally in many-body perturbation theory. We then discuss the GW
equations which construct an approximation of the one-body Green's function,
and give a rigorous mathematical formulation of these equations. Finally, we
study the well-posedness of the GW0 equations, proving the existence of a
unique solution to these equations in a perturbative regime
Evolutionary Epistemology
info:eu-repo/semantics/publishedVersio
Guest-Editorial Introduction: Converging Evolutionary Patterns in Life and Culture
info:eu-repo/semantics/publishedVersio
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