Related papers: Mapping exchange in relativistic Hartree-Fock
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
Electromagnetic quantities at a spacetime point have tensor Lorentz transformations between relatively-moving inertial frames. However, since the Lorentz transformation of time between inertial frames depends upon both the time and space…
HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…
By breaking both the axial and the spatial reflection symmetries, we develop multidimensionally constrained relativistic mean field (MDC-RMF) models. The nuclear shape is assumed to be invariant under the reversion of $x$ and $y$ axes,…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
A relativistic mean-field model is used to study the ground-state properties of neutron-rich nuclei. Nonlinear isoscalar-isovector terms, unconstrained by present day phenomenology, are added to the model Lagrangian in order to modify the…
Self-consistent calculations within the relativistic mean field theory (RMFT) were performed for 150 spherical even-even nuclei. The macroscopic part of the binding energy was evaluated by subtracting the Strutinsky shell corrections from…
Evolutionary algorithms for molecular design require computationally efficient yet accurate fitness functions. We systematically benchmark Hartree-Fock and density functional theory for predicting molecular first hyperpolarizability…
Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation energy. The accuracy of a semi-local density functional…
A systematic study of nuclear level densities has been carried out within the relativistic Hartree-Bogoliubov plus combinatorial framework. Calculations were performed for even-even nuclei with available experimental data, based on the…
The Relativistic Mean Field (RMF) theory is applied to the analysis of ground-state properties of Ne, Na, Cl and Ar isotopes. In particular, we study the recently established proton skin in Ar isotopes and neutron skin in Na isotopes as a…
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…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
Converged approximate density functional calculations usually do not bind anions, due to large self-interaction error. But Hartree-Fock calculations have no such prob- lem, producing negative HOMO energies. A recently proposed scheme for…
We present a computational investigation of the intramolecular exchange coupling in [LnPc$_2$]$^0$ (Ln = Tb, Dy, Ho, and Er) between the Ln$^{3+}$ 4f electrons and the spin-1/2 radical on the phthalocyanine ligands. A series of ab initio…
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
We lay out the extension of range-separated density-functional theory to a four-component relativistic frame-work using a Dirac-Coulomb-Breit Hamiltonian in the no-pair approximation. This formalism combines a wave-function method for the…
In this work, we consider different forms of relativistic perfect fluid Lagrangian densities, that yield the same gravitational field equations in General Relativity. A particularly intriguing example is the case with couplings of the form…
Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…
We describe and implement a procedure for determining the couplings of a Relativistic Mean-Field Theory (RMFT) that is optimized for application to neutron star phenomenology. In the standard RMFT approach, the couplings are constrained by…