Related papers: An HFB scheme in natural orbitals
We present an alternative scheme for calculating the unrestricted Hartree-Fock equation. The scheme is based on the variational method utilizing the sophisticated basis functions that include no adjustable parameters. The validity and…
We consider an extension of the well-known Hamilton-Jacobi-Bellman (HJB) equation for fractional order dynamical systems in which a generalized performance index is considered for the related optimal control problem. Owing to the…
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…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
Charge radii of Sn, Ba, Yb, and Pb isotopes are calculated within Hartree-Fock-Bogoliubov theory with a Skyrme force and a density-dependent delta-force pairing. We investigate mean field effects of the pairing upon odd-even staggering of…
Natural orbital theory is a computationally useful approach to the few and many-body quantum problem. While natural orbitals are known and applied since many years in electronic structure applications, their potential for time-dependent…
We apply a formalism recently developed to carry out Generator Coordinate Method calculations using a set of Hartree- Fock- Bogoliubov wave functions, where each of the members of the set can be expanded in an arbitrary basis. In this paper…
In this paper, we present how high-order accurate solutions to elliptic partial differential equations can be achieved in arbitrary spatial domains using radial basis function-generated finite differences (RBF-FD) on unfitted node sets…
We describe the new version (v1.75r) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock problem by using the Cartesian deformed harmonic-oscillator basis. Three minor errors that went undetected in the previous version have been…
We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm…
We design fast numerical methods for Hamilton-Jacobi equations in density space (HJD), which arises in optimal transport and mean field games. We overcome the curse-of-infinite-dimensionality nature of HJD by proposing a generalized Hopf…
We have performed self-consistent Brueckner-Hartree-Fock (BHF) and its renormalized theory to the structure calculations of finite nuclei. The $G$-matrix is calculated within the BHF basis, and the exact Pauli exclusion operator is…
We have developed a new Hartree-Fock-Bogoliubov (HFB) code which has been specifically designed to study ground state properties of nuclei near the neutron and proton drip lines. The unique feature of our code is that it takes into account…
We consider a scheme of Semi-Lagrangian (SL) type for the numerical solution of Hamilton-Jacobi (HJ) equation on unstructured triangular grids. As it is well known, SL schemes are not well suited for unstructured grids, due to the cost of…
We introduce a natural and simple to implement renormalization scheme of the Hartree-Fock-Bogoliubov (HFB) equations for the case of zero range pairing interaction. This renormalization scheme proves to be equivalent to a simple energy…
A C++ code for the solution of the relativistic Hartree-Bogoliubov theory in coordinate space is presented. The theory describes a nucleus as a relativistic system of baryons and mesons. The RHB model is applied in the self-consistent…
Weakly-bound deformed nuclei have been studied by the Skyrme Hartree-Fock-Bogoliubov (HFB) approach in large coordinate-space boxes. In particular, the box-size dependence of the HFB calculations of weakly-bound deformed nuclei are…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
Several technical aspects concerning the evaluation of the overlap between two mean field wave functions of the Hartree Fock Bogoliubov type, are discussed. The limit when several orbitals become fully occupied is derived as well as the…