Related papers: Self-Consistent Hartree-Fock Based Random Phase Ap…
The pygmy dipole resonance and photon strength functions (PSF) in stable and unstable Ni and Sn isotopes are calculated within the microscopic self-consistent version of the extended theory of finite fermi systems in the quasiparticle time…
We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…
The simulation of excited states at low computational cost remains an open challenge for electronic structure (ES) methods. While much attention has been given to orthogonal ES methods, relatively little work has been done to develop…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
In the past decades, the \gamma-decay of giant resonances has been studied using phenomenological models. In keeping with possible future studies performed with exotic beams, microscopically-based frameworks should be envisaged. In the…
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…
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…
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely…
We develop a new framework of the self-consistent deformed proton-neutron quasiparticle-random-phase approximation (pnQRPA), formulated in the Hartree-Fock-Bogoliubov (HFB) single-quasiparticle basis. The same Skyrme force is used in both…
In this study, the performance of the doubles-corrected higher random-phase approximation (HRPA(D)) has been investigated in calculations of NMR spin-spin coupling constants (SSCCs) for 58 molecules with the experimental values used as the…
The main goal of the paper is to investigate theoretically the experimentally observed fragmentation of the isovector $M1$ resonance in $^{208}$Pb within a self-consistent model based on an energy-density functional (EDF) of the Skyrme…
We systematically analyze the recent claim that nonrelativistic and relativistic mean field (RMF) based random phase approximation (RPA) calculations for the centroid energy E_0 of the isoscalar giant monopole resonance yield for the…
The mechanism that restores the pseudo-spin symmetry (PSS) are investigated under the relativistic Hartree-Fock (RHF) approach, by focusing on the in-medium balance between nuclear attractive and repulsive interactions. It is illustrated…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
We report calculations of the high harmonic generation spectra of the C\textsubscript{60} fullerene molecule, employing a diverse set of real-time time-dependent quantum chemical methods. All methodologies involve expanding the propagated…
We introduce the Deep Post-Hartree-Fock (DeePHF) method, a machine learning based scheme for constructing accurate and transferable models for the ground-state energy of electronic structure problems. DeePHF predicts the energy difference…
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…
A fast full-wave simulation technique is presented for the analysis of large irregular planar arrays of identical 3-D metallic antennas. The solution method relies on the Macro Basis Functions (MBF) approach and an interpolatory technique…