Self-interaction errors in nuclear energy density functionals

Nuclear Energy Density Functionals Constrained by Low-Energy QCD

A microscopic framework of nuclear energy density functionals is reviewed, which establishes a direct relation between low-energy QCD and nuclear structure, synthesizing effective field theory methods and principles of density functional theory. Guided by two closely related features of QCD in the lowenergy limit: a) in-medium changes of vacuum condensates, and b) spontaneous breaking of chiral...

Spectroscopic properties of nuclear skyrme energy density functionals.

We address the question of how to improve the agreement between theoretical nuclear single-particle energies (SPEs) and observations. Empirically, in doubly magic nuclei, the SPEs can be deduced from spectroscopic properties of odd nuclei that have one more or one less neutron or proton. Theoretically, bare SPEs, before being confronted with observations, must be corrected for the effects of th...

Self-interaction errors in density-functional calculations of electronic transport.

All density-functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic transport for insulating molecules. A simple and computationally undemanding atomic self-interaction correction (SIC) opens conduction gaps in I-V characteristics...

Neutron drops and Skyrme energy-density functionals.

The J =0 ground state of a drop of 8 neutrons and the lowest 1/2 and 3/2 states of 7-neutron drops, all in an external well, are computed accurately with variational and Green's function Monte Carlo methods for a Hamiltonian containing the Argonne v18 two-nucleon and Urbana IX three-nucleon potentials. These states are also calculated using Skyrme-type energy-density functionals. Commonly used ...

Configuration interactions constrained by energy density functionals