相关论文: Occupation numbers in density-functional calculati…
Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground…
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system…
Recently, we have used a projection operator to fix the number of particles in a second quantization approach in order to deal with the canonical ensemble. Having been applied earlier to handle various problems in nuclear physics that…
The concept of active spaces simplifies the description of interacting quantum many-body systems by restricting to a neighbourhood of active orbitals around the Fermi level. The respective wavefunction ansatzes which involve all possible…
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…
We report equations of motion for the occupation numbers of natural spin orbitals and show that adiabatic extensions of common functionals employed in ground-state reduced-density-matrix-functional theory have the shortcoming of leading…
New method is developed for calculation of single-particle occupation numbers in finite Fermi systems of interacting particles. It is more accurate than the canonical distribution method and gives the Fermi-Dirac distribution in the limit…
The strong boundary normalized condition of wavefunction for fully occupied semicore 3d orbitals leads the linear response DFT+U on such metal oxide to have an insurmountable obstacle in Hubbard U determination. We treated the orbital…
A conceptual difficulty in formulating the density functional theory of the fractional quantum Hall effect is that while in the standard approach the Kohn-Sham orbitals are either fully occupied or unoccupied, the physics of the fractional…
Our recent theory (Ref. 1) enables us to choose arbitrary quantities as the basic variables of the density functional theory. In this paper we apply it to several cases. In the case where the occupation matrix of localized orbitals is…
We consider equilibrium level occupation numbers in a Fermi gas with a fixed number of particles, n, and finite level spacing. Using the method of generating functions and the cumulant expansion we derive a recurrence relation for canonical…
Fractional occupation numbers can produce open-shell degeneracy in density functional theory. We develop the corresponding perturbation theory by requiring that a differentiable map connects the initial and perturbed states. The degenerate…
The question of whether occupation numbers and momentum distributions of nucleons in nuclei are observables is considered from an effective field theory perspective. Field redefinitions lead to variations that imply the answer is negative,…
Functionals that explicitly depend on occupied, unoccupied, or fractionally-occupied orbitals are rigorously formalized using Clifford algebras, and a variational principle is established that facilitates orbital (and occupation)…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
The charge transport properties of zero-temperature multi-orbital quantum dot systems with one dot coupled to leads and the other dots coupled only capacitatively are studied within density functional theory. It is shown that the setup is…
Occupation numbers for non-relativistic interacting particles are discussed within a functional integral formulation. We concentrate on zero temperature, where the Bogoliubov theory breaks down for strong couplings as well as for low…
The non-vanishing of the natural orbital occupation numbers of the one-particle density matrix of many-body systems has important consequences for the existence of a density matrix-potential mapping for nonlocal potentials in reduced…
Occupation numbers of natural orbitals capture the physics of strong electron correlations in momentum space. A Natural Orbital Density Functional Theory based on the antisymmetrized geminal product provides these occupation numbers and the…
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performance of the calculations. Recognizing this, we propose an…