Related papers: Exact-exchange density functional theory for neutr…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely…
The density matrix expansion is used to derive a local energy density functional for finite range interactions with a realistic meson exchange structure. Exchange contributions are treated in a local momentum approximation. A generalized…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
We study the equation of state of neutron matter at finite temperature based on two- and three-nucleon interactions derived within chiral effective field theory to next-to-next-to-next-to-leading order. The free energy, pressure, entropy,…
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…
While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
Mutual entrainment effects in cold neutron-proton mixtures are studied in the framework of the self-consistent nuclear energy-density functional theory. Exact expressions for the mass currents, valid for both homogeneous and inhomogeneous…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
For translationally invariant one-band lattice models, we exploit the ab initio knowledge of the natural orbitals to simplify reduced density matrix functional theory (RDMFT). Striking underlying features are discovered: First, within each…
We calculate the neutron matter equation of state at finite temperature based on low-momentum two- and three-nucleon interactions. The free energy is obtained from a loop expansion around the Hartree-Fock energy, including contributions…
Ground state properties of finite nuclei ($^{16}$O and $^{40}$Ca) are evaluated from realistic nucleon-nucleon interactions. The calculations are based on the Brueckner-Hartree-Fock approximation. Special attention is paid to the role of…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…
It is shown that the Hartree-plus-exchange-correlation density functional potential for an integer N-electron system differs by a constant form the corresponding potential for an (N-1)-electron system if the densities are determined from…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…