Related papers: Atomic data benchmarked by Large-scale Multiconfig…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
A new approach is proposed to assess the reliability of the truncated wavefunction methods by estimating the deviation from the full configuration interaction (FCI) wavefunction. While typical multireference diagnostics compare some derived…
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…
We benchmark angular-momentum projected{-after-variation} Hartree-Fock calculations as an approximation to full configuration-interaction results in a shell model basis. For such a simple approximation we find reasonably good agreement…
We solve a long standing problem with relativistic calculations done with the widely used Multi-Configuration Dirac-Fock Method (MCDF). We show, using Relativistic Many-Body Perturbation Theory (RMBPT), how even for relatively high-$Z$,…
Employing two state-of-the-art methods, multiconfiguration Dirac--Hartree--Fock and second-order many-body perturbation theory, the excitation energies and lifetimes for the lowest 200 states of the $2s^2 2p^4$, $2s 2p^5$, $2p^6$, $2s^2…
Semi-realistic nucleon-nucleon interactions applicable to the self-consistent mean-field (both Hartree-Fock and Hartree-Fock-Bogolyubov) calculations are developed, by modifying the M3Y interaction. The modification is made so as to…
Reliable predictions of the static and dynamic properties of a nucleus require a fully microscopic description of both ground and excited states of this complicated many-body quantum system. Predictive calculations are key to understanding…
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
We report calculation of the energy spectrum and the spectroscopic properties of the superheavy element ion: Rf^+. We use the 4-component relativistic Dirac-Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model…
Results for energy levels, radiative rates and electron impact excitation (effective) collision strengths for transitions in Be-like Cl XIV, K XVI and Ge XXIX are reported. For the calculations of energy levels and radiative rates the…
An exact method is suggested to treat the nonlinear self-interactions (NLSI) in the relativistic Hartree-Fock (RHF) approach for nuclear systems. We consider here the NLSI constructed from the relativistic scalar nucleon densities and…
We calculate the renormalized Fermi surface and the quasiparticle properties in the Fermi liquid phase of three-dimensional dipolar fermions to second order in the dipole-dipole interaction. Using parameters relevant to an ultracold gas of…
We demonstrate that the microscopic Time-dependent Hartree-Fock (TDHF) theory provides an important approach to shed light on the nuclear dynamics leading to the formation of superheavy elements. In particular, we discuss studying…
The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…
We assess a variant of linear-response range-separated time-dependent density-functional theory (TDDFT), combining a long-range Hartree-Fock (HF) exchange kernel with a short-range adiabatic exchange-correlation kernel in the local-density…
In this paper we consider a two-component gas of fermions on the BCS side of the BCS-BEC crossover at zero temperature. We use a momentum dependent interaction that reproduces the s-wave scattering phase shifts of a contact interaction up…
Context. In many plasmas, long-lived metastable atomic levels are depopulated by collisions (quenched) before they decay radiatively. In low-density regions, however, the low collision rate may allow depopulation by electric dipole (E1)…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…