Related papers: Configuration Mixing within the Energy Density Fun…
[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference…
Discrete mixture models are one of the most successful approaches for density estimation. Under a Bayesian nonparametric framework, Dirichlet process location-scale mixture of Gaussian kernels is the golden standard, both having nice…
Magnetized neutron stars constitute a special class of compact objects harbouring gravitational fields that deviate strongly from the Newtonian weak field limit. Moreover strong electromagnetic fields anchored into the star give rise to…
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function ($\mathcal{W}$) thanks to a universal functional transformation ($\mathcal{F}$), whose formal existence is akin to that of…
Due to the large value of the scattering length in nuclear systems, standard density--functional theories based on effective interactions usually fail to reproduce the nuclear Fermi liquid behavior both at very low densities and close to…
The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory (DFT). Related to the lack of…
An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
The recently developed structure model that uses the generator coordinate method to perform configuration mixing of angular-momentum projected wave functions, generated by constrained self-consistent relativistic mean-field calculations for…
We use effective field theory to compute the influence of nuclear structure on precision calculations of atomic energy levels. As usual, the EFT's effective couplings correspond to the various nuclear properties (such as the charge radius,…
The efficient simulation of fluid-structure interactions at zero Reynolds number requires the use of fast summation techniques in order to rapidly compute the long-ranged hydrodynamic interactions between the structures. One approach for…
Mixing and coexistence of intrinsic nuclear shapes play an important role to determine the low-energy structure of heavy nuclei, and are expected to affect nuclear matrix elements (NMEs) of neutrinoless double beta ($0\nu\beta\beta$) decay.…
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…
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 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…
A generating coordinate is introduced into the exchange-correlation functional of density-functional theory (DFT). The many-body wave function is represented as a superposition of Kohn-Sham (KS) Slater determinants arising from different…
The parameters of the UNEDF2 nuclear energy density functional (EDF) model were obtained in an optimization to experimental data consisting of nuclear binding energies, proton radii, odd-even mass staggering data, fission-isomer excitation…
Large strongly correlated systems provide a challenge to modern electronic structure methods, because standard density functionals usually fail and traditional quantum chemical approaches are too demanding. The density-matrix…
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…
In this paper we introduce the algorithm and the fixed point hardware to calculate the normalized singular value decomposition of a non-symmetric matrices using Givens fast (approximate) rotations. This algorithm only uses the basic…