Related papers: An HFB scheme in natural orbitals
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 present a fast sweeping method for a class of Hamilton-Jacobi equations that arise from time-independent problems in optimal control theory. The basic method in two dimensions uses a four point stencil and is extremely simple to…
We study the existence of homoclic solutions for reversible Hamiltonian systems taking the family of differential equations u^4+au^2-u+f(u,b)=0 as a model. Here f is an analytic function and a, b real parameters. These equations are…
Combining several techniques, we propose an efficient and numerically reliable method to perform the quantum number projection and configuration mixing for most general mean-field states, i.e., the Hartree-Fock-Bogoliubov (HFB) type product…
The nuclear many-body problem for medium-mass systems is commonly addressed using wave-function expansion methods that build upon a second-quantized representation of many-body operators with respect to a chosen computational basis. While…
The quasi-particle energy spectrum of the Hartree-Fock-Bogoliubov (HFB) equations contains discrete bound states, resonances, and non-resonant continuum states. We study the structure of the unbound quasi-particle spectrum of weakly bound…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately…
The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employed as the basis. These orbitals satisfy the orthonormality…
A deformed relativistic Hartree-Bogoliubov (DRHB) model is developed aiming at a proper description of exotic nuclei, particularly deformed ones with large spatial extension. In order to give an adequate description of both the contribution…
Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…
In order to study structure of proto-neutron stars and those in subsequent cooling stages, it is of great interest to calculate inhomogeneous hot and cold nuclear matter in a variety of phases. The finite-temperature Hartree-Fock-Bogoliubov…
We study the solution theory of the whole-space static (elliptic) Hamilton-Jacobi-Bellman (HJB) equation in spectral Barron spaces. We prove that under the assumption that the coefficients involved are spectral Barron functions and the…
The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is…
We describe the new version (v2.73y) of the code HFODD which solves the nuclear Skyrme Hartree-Fock or Skyrme Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented…
We extensively develop an algorithm of implementing the Hartree-Fock-Bogolyubov calculations, in which the Gaussian expansion method is employed. This algorithm is advantageous in describing the energy-dependent exponential and oscillatory…
Condensed Fermi systems with an odd number of particles can be described by means of polarizing external fields having a time-odd character. We illustrate how this works for Fermi gases and atomic nuclei treated by density functional theory…
Ground state Hartree-Fock-Bogoliubov (HFB) theory is applied to imbalanced spin-1/2 one-dimensional Fermi systems that are spatially confined by either a harmonic or a hard-wall trapping potential. It has been hoped that such systems, which…
We explore the impact of optimizations of the single-particle basis on the convergence behavior and robustness of ab initio no-core shell model calculations. Our focus is on novel basis sets defined by the natural orbitals of a correlated…