Related papers: Configuration Mixing within the Energy Density Fun…
Motivated by the interrelationships found between the various symmetry energy elements of the energy density functionals (EDF) based on the Skyrme forces, possible correlations among them are explored. A total of 237 Skyrme EDFs are used…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
Despite a large number of nonlocal kinetic energy density functionals (KEDFs) available for large-scale calculations, most of those nonlocal KEDFs designed for the extended systems cannot be directly applied to isolated systems. In this…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
The saturation of symmetric nuclear matter -- reflected in the nearly constant interior density of heavy nuclei -- is a defining property of nuclear matter. Modern relativistic energy density functionals (EDFs) calibrated exclusively to the…
Nuclear Density Functional Theory (DFT) plays a prominent role in the understanding of nuclear structure, being the approach with the widest range of applications. Hohenberg and Kohn theorems warrant the existence of a nuclear Energy…
A microscopic description of nuclear fission represents one of the most challenging problems in nuclear theory. While phenomenological coordinates, such as multipole moments, have often been employed to describe fission, it is not obvious…
Parameters of nuclear energy-density-functionals (EDFs) are always derived by an optimization to experimental data. For the minima of appropriately defined penalty functions, a statistical sensitivity analysis provides the uncertainties of…
We obtain the nuclear proximity potential by using semiclassical extended Thomas Fermi (ETF) approach in Skyrme energy density formalism (SEDF), and use it in the extended $\ell$-summed Wong formula under frozen density approximation. This…
The pairing energy density functionals (EDFs) that include the spatial derivative and kinetic terms of the pair densities are discussed. The coupling constants of the pairing EDF are adjusted to reproduce the experimental pairing rotational…
Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…
The framework of relativistic energy density functionals is extended to include correlations related to the restoration of broken symmetries and to fluctuations of collective variables. The generator coordinate method is used to perform…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
We discuss a variational calculation for nuclear shell-model calculations and propose a new procedure for the energy-variance extrapolation (EVE) method using a sequence of the approximated wave functions obtained by the variational…
Hybrid functionals often improve considerably the accuracy of density-functional calculations, in particular of quantities resulting from the band structure. In plane-wave (PW) calculations this benefit comes at the cost of an increase in…
Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we review and benchmark methods capable of…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
A density-matrix formalism is developed based on the one-particle density-matrix of a single-determinantal reference-state. The v-representable problem does not appear in the proposed method, nor the need to introduce functionals defined by…