Related papers: Mapping exchange in relativistic Hartree-Fock
Relativistic energy shifts of the low energy levels of Fe have been calculated using the Dirac-Hartree-Fock and configuration interaction techniques. The results are to be used in the search for the space-time variation of the fine…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
We study the energy of relativistic electrons and positrons interacting via the second quantized Coulomb potential in the field of a nucleus of charge Z within the Hartree-Fock approximation. We show that the associated functional has a…
We present a new ab initio approach to study molecules containing heavy atoms strongly interacting with quantum fields in optical devices. The theory has been derived from the relativistic quantum electrodynamics (QED) introducing the…
Nonrelativstic effective field theories have shown to be a useful framework to describe systems of weakly bound particles. This work focuses on the matching procedure to the underlying relativistic theory. The concept of a physical mass in…
We discuss the symmetry properties of the reparametrization invariant model of an interacting relativistic particle where the electromagnetic field is taken as the constant background field. The direct coupling between the relativistic…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
Equilibrium properties of long-range interacting systems on lattices are investigated. There was a conjecture by Cannas et. al. that the mean-field theory is exact for spin systems with non-additive long-range interactions. This is called…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
We employ the relative entropy as a measure to quantify the difference of eigenmodes between Hermitian and non-Hermitian systems in elliptic optical microcavities. We have found that the average value of the relative entropy in the range of…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
The predictive accuracy of popular extensions to density-functional theory (DFT) such as DFT+U and DFT plus dynamical mean-field theory (DFT+DMFT) hinges on using realistic values for the screened Coulomb interaction U. Here, we present a…
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…
A Quark-Meson Coupling (QMC) model is extended to finite nuclei in the relativistic mean-field or Hartree approximation. The ultra-relativistic quarks are assumed to be bound in non-overlapping nucleon bags, and the interaction between…
A three-particle quantization condition on the lattice is written down in a manifestly relativistic-invariant form by using a generalization of the non-relativistic effective field theory (NREFT) approach. Inclusion of the higher partial…
For homogeneous initial conditions, Hartree (gaussian) dynamical approximations are known to have problems with thermalization, because of insufficient scattering. We attempt to improve on this by writing an arbitrary density matrix as a…
Relativistic Hartree-Fock-Bogoliubov (RHFB) theory with density-dependent meson-nucleon couplings is presented. The integro-differential RHFB equations are solved by expanding the different components of the quasi-particle spinors in the…
We show that in the translation invariant case and in the antiferromagnetic phase, the reduced density matrix $\rho _2$ has no off-diagonal long-range order of on-site electron pairs for the single-band Hubbard model on a cubic lattice away…
Relativistic Hartree-Fock theory is combined with the Green's function method in coordinate space to study both single-particle bound and resonant states within a unified framework. Within this approach, single-particle resonance energies…