Related papers: Skyrme pseudo-potential-based EDF parametrisation …

The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…

We review an approach, developed over the past few years, to describe hadronic matter at finite density and temperature, whose underlying theoretical framework is the Skyrme model, an effective low energy theory rooted in large $N_c$ QCD.…

Kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We point out a central defect…

The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code…

In this review, we summarise the main features of the BPS Skyrme model which provides a physically well-motivated idealisation of atomic nuclei and nuclear matter: 1) it leads to zero binding energies for classical solitons (while realistic…

We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functionals, which avoids the compounding of errors of Kohn-Sham…

The modeling of nuclear reactions and radioactive decays in astrophysical or earth-based conditions requires detailed knowledge of the masses of essentially all nuclei. Microscopic mass models based on nuclear energy density functionals…

We study a generalization of the Skyrme model with the inclusion of a sixth-order term and a generalized mass term. We first analyze the model in a regime where the nonlinear sigma and Skyrme terms are switched to zero which leads to…

Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential…

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…

Systematic calculations of favored signature maximum-spin I_max and unfavored signature I_max - 1 terminating states for [f 7/2 ^ n] and [d 3/2 ^ (-1) f 7/2 ^ (n+1)] configurations (n denotes number of valence particles) in A ~ 44 mass…

This work continues a program to systematically generalize the Skyrme Hartree-Fock method for medium and heavy nuclei by applying effective field theory (EFT) methods to Kohn-Sham density functional theory (DFT). When conventional Kohn-Sham…

The effective-surface approximation is extended taking into account derivatives of the symmetry-energy density per particle with respect to the mean particle density. The isoscalar and isovector particle densities in this extended…

We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…

The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…

A simple methodology is suggested for the efficient calculation of certain central potentials having singularities. The generalized pseudospectral method used in this work facilitates {\em nonuniform} and optimal spatial discretization.…

A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified…

We discuss the appearance of spurious solutions of few-body equations for Faddeev amplitudes. The identification of spurious states, i.e., states that lack the symmetry required for solutions of the Schroedinger equation, as well as the…

We describe the implementation of total angular momentum dependent pseudopotentials in a plane wave formulation of density functional theory. Our approach thus goes beyond the scalar-relativistic approximation usually made in ab initio…

Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…