Related papers: An HFB scheme in natural orbitals
We provide the explicit formula for orbital integrals associated with elliptic regular semisimple elements in $\mathrm{GL}_n(F) \cap \mathrm{M}_n(\mathfrak{o})$ and associated with arbitrary elements of the spherical Hecke algebra of…
A comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory…
We describe the new version (v3.06h) of the code HFODD that solves the universal nonrelativistic nuclear DFT Hartree-Fock or Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we…
We propose and analyse a hybrid high-order (HHO) scheme for stationary incompressible magnetohydrodynamics equations. The scheme has an arbitrary order of accuracy and is applicable on generic polyhedral meshes. For sources that are small…
We report on Hartree-Fock-Bogoliubov (HFB) calculations of the ground-state rotationnal band of the heavy nucleus $^{254}$No recently observed experimentally. The calculated quadrupole deformation is consistent with the experimental value…
The geometric framework for the Hamilton-Jacobi theory is used to study this theory in the ambient of higher-order mechanical systems, both in the Lagrangian and Hamiltonian formalisms. Thus, we state the corresponding Hamilton-Jacobi…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
An analytical solution to the Hill problem Hamiltonian expanded about the libration points has been obtained by means of perturbation techniques. In order to compute the higher orders of the perturbation solution that are needed to capture…
Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly-bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star…
In the periodic orbit quantization of physical systems, usually only the leading-order hbar contribution to the density of states is considered. Therefore, by construction, the eigenvalues following from semiclassical trace formulae…
Presented is a method for efficient computation of the Hamilton-Jacobi (HJ) equation for time-optimal control problems using the generalized Hopf formula. Typically, numerical methods to solve the HJ equation rely on a discrete grid of the…
We present a new hybrid method to solve the relativistic Hartree-Fock-Roothan equations where the one- and two-electron radial integrals are evaluated numerically by defining the basis functions on a grid. This procedure reduces the…
In this paper, higher-order perturbation theory is applied and tailored to one-dimensional ring-shaped Bose-Hubbard systems. Spectral and geometrical properties are used to structurally simplify the contributions and reduce computational…
A Godunov-type finite volume scheme on unstructured triangular grids is proposed to numerically solve the Savage-Hutter equations in curvilinear coordinate. We show the direct observation that the model is a not Galilean invariant system.…
An iterative adiabatic time-dependent Hartree-Fock-Bogoliubov (ATDHFB) method is developed within the framework of Skyrme density functional theory. The ATDHFB equation is solved iteratively to avoid explicitly calculating the stability…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
In this short exposition, we describe equilibria and periodic orbits in terms of the flow map, {\Phi}, and discuss the essentials of the Jacobian-free Newton-Krylov (JFNK) method that can be used to find them. This method requires little…
The finite-temperature Hartree-Fock-Bogoliubov (HFB) approximation often breaks symmetries of the underlying many-body Hamiltonian. Restricting the calculation of the HFB partition function to a subspace with good quantum numbers through…
We extend the recent work of Chong et al., (2022) to the critical case. More precisely, we prove global in time, uniform in $N$ estimates for the solutions $\phi$, $\Lambda$ and $\Gamma$ of a coupled system of Hartree--Fock--Bogoliubov type…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…