Related papers: Solution of self-consistent equations for the N3LO…
We describe a method of solving the nuclear Skyrme-Hartree-Fock problem by using a deformed Cartesian harmonic oscillator basis. The complete list of expressions required to calculate local densities, total energy, and self-consistent…
We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of…
We present the development of the extended Skyrme N2LO pseudo-potential in the case of spherical even-even nuclei calculations. The energy density functional is first presented. Then we derive the mean-field equations and discuss the…
We show how to resolve coherent low-energy features embedded in a broad high-energy background by use of a fully self-consistent calculation for composite particle operators. The method generalizes the formulation of Roth, which linearizes…
We developed new parameterizations of local regularized finite-range pseudopotentials up to next-to-next-to-next-to-leading order (N3LO), used as generators of nuclear density functionals. When supplemented with zero-range spin-orbit and…
Using the Hugenholtz-Van Hove theorem, we derive analytical expressions for the nuclear symmetry energy $E_{sym}(\rho)$ and its density slope $L(\rho)$ in terms of the Lorentz covariant nucleon self-energies in isospin asymmetric nuclear…
Large-scale applications of energy density functional (EDF) methods depend on fast and reliable algorithms to solve the associated non-linear self-consistency problem. When dealing with large single-particle variational spaces, existing…
Relativistic Hartree equations for spherical nuclei have been derived from a relativistic quark model of the structure of bound nucleons which interact through the (self-consistent) exchange of scalar ($\sigma$) and vector ($\omega$ and…
In this paper the problem of consistency of smoothed particle hydrodynamics (SPH) is solved. A novel error analysis is developed in $n$-dimensional space using the Poisson summation formula, which enables the treatment of the kernel and…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
We construct nuclear energy density functionals in terms of derivatives of densities up to sixth, next-to-next-to-next-to-leading order (N3LO). A phenomenological functional built in this way conforms to the ideas of the density matrix…
We present a very brief description of the Hartree-Fock method in nuclear structure physics, discuss the numerical methods used to solve the self-consistent equations, and analyze the precision and convergence properties of solutions. As an…
The influence of hole-hole propagation in addition to the conventional particle-particle propagation, on the energy per nucleon and the momentum distribution is investigated. The results are compared to the Brueckner-Hartree-Fock (BHF)…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
Recently, Theophilou (J. Chem.Phys {\bf 149} 074104 (2018)) showed that a set of spherically symmetric densities determines uniquely the external potential in molecules and solids. Here, spherically symmetric Kohn-Sham-like equations are…
We investigate, using the spherical Jeans equation, self-gravitating dynamical equilibria satisfying a relation rho/sigma_r^3 propto r^-alpha, which holds for simulated dark-matter haloes over their whole resolved radial range. Considering…
We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction…
The scaled harmonic oscillator basis (SHO) is derived by a local scaling-point transformation of the spherical harmonic oscillator radial wave functions. The unitary scaling transformation produces a basis with improved asymptotic…
The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…