Related papers: Density Matrix Expansion for Low-Momentum Interact…
Energy density functionals (EDFs) have been used extensively with great success to calculate properties of nuclei and to predict the equation of state (EOS) of dense nuclear matter. Besides non-relativistic EDFs, mostly of the Skyrme or…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
The structure of finite nuclei is investigated by employing an interaction model which is based on the low-momentum interaction $V_{lowk}$. It is supplemented by a density-dependent contact interaction fitted to reproduce the saturation…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
We introduce a new class of effective interactions to be used within the energy-density-functional approaches. They are based on regularized zero-range interactions and constitute a consistent application of the effective-theory methodology…
The exchange part of energy density of the linear Dirac--Hartree--Fock (DHF) model in symmetric nuclear matter is evaluated in a parameter--free closed form and expressed as density functional. After the rearranging terms the relativistic…
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,…
We recently proposed a nonlocal form for the 3-body induced interaction that is consistent with the Fock space representation of interaction operators but leads to a fractional power dependence on the density. Here we examine the…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
We present a new two-body finite-range and momentum-dependent but density-independent effective interaction, which can be interpreted as a regularized zero-range force. We show that no three-body or density-dependent terms are needed for a…
Self-consistent mean-field models are a powerful tool in the investigation of nuclear structure and low-energy dynamics. They are based on effective energy-density functionals, often formulated in terms of effective density-dependent…
A comparative study of the liquid-drop model (LDM) type expansions of energy $E$ and compression modulus $K_A$ is made within the energy density formalism using Skyrme interactions. As compared to the energy expansion, it is found that, in…
The increasing interest in the Mueller density-matrix-functional theory has led us to a systematic mathematical investigation of its properties. This functional is similar to the Hartree-Fock functional, but with a modified exchange term in…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
In order to optimize the ordering of the lattice sites in the momentum space and quantum chemistry versions of the density matrix renormalization group (DMRG) method we have studied the separability and entanglement of the target state for…
We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom…
The recently developed extended Skyrme effective interaction based on the so-called N3LO Skyrme pseudopotential is generalized to the general N$n$LO case by incorporating the derivative terms up to 2$n$th-order into the central term of the…
Based on the minimal length concept, inspired by Heisenberg algebra, a closed analytical formula is derived for the energy spectrum of the prolate {\gamma}-rigid Bohr-Mottelson Hamiltonian of nuclei, within a quantum perturbation method…