Related papers: Configuration Mixing within the Energy Density Fun…

While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…

Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…

In a recent series of papers, Gebremariam, Bogner, and Duguet derived a microscopically based nuclear energy density functional by applying the Density Matrix Expansion (DME) to the Hartree-Fock energy obtained from chiral effective field…

Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…

Recent astronomical observations, nuclear-reaction experiments, and microscopic calculations have placed new constraints on the nuclear equation of state (EoS) and revealed that most nuclear structure models fail to satisfy those…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

The backward differentiation formula (BDF) is a useful family of implicit methods for the numerical integration of stiff differential equations. It is well noticed that the stability and convergence of the $A$-stable BDF1 and BDF2 schemes…

We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…

Critical points of energy functionals, which are of broad interest, for instance, in physics and chemistry, in solid and quantum mechanics, in material science, or in general diffusion-reaction models arise as solutions to the associated…

In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…

The energy density functional (EDF) method is currently the only microscopic theoretical approach able to tackle the entire nuclear chart. Nevertheless, it suffers from limitations resulting from its empirical character and deteriorating…

The energy density functional (EDF) method is very widely used in nuclear physics, and among the various existing functionals those based on the relativistic Hartree (RH) approximation are very popular because the exchange contributions…

The Energy Density Functional theory is one of the most used methods developed in nuclear structure. It is based on the assumption that the energy of the ground state is a functional only of the density profile. The method is extremely…

First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…

We have performed calculations based on the Skyrme energy density functional (EDF) that includes arbitrary mixing between protons and neutrons. In this framework, single-particle states are generalized as mixtures of proton and neutron…

We implement the Fourier shape parametrization within the point-coupling covariant density functional theory to construct the collective space, potential energy surface (PES), and mass tensor, which serve as inputs for the time-dependent…

We generate three families of extended covariant density functionals of nuclear matter that have varying slope of symmetry energy and skewness at nuclear saturation density, but otherwise share the same basic parameters (symmetry energy,…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

First exploratory steps towards a pseudo-potential-based Skyrme energy density functional for spuriousity-free multi-reference calculations are presented. A qualitatively acceptable fit can be accomplished by adding simple three- and…

A new alternative approach to calculate the ratio of the surface to volume components of the nuclear symmetry energy is proposed in the framework of the coherent density fluctuation model (CDFM). A new expression (scheme II) for the ratio…