Related papers: Projected Quasiparticle Theory for Molecular Elect…
The coordinate-space Hartree-Fock-Bogoliubov (HFB) approach with quasiparticle blocking has been applied to study the odd-A weakly bound nuclei $^{17,19}$B and $^{37}$Mg, in which halo structures have been reported in experiments. The…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We introduce a new framework for the low-energy nuclear structure calculations, which describes the single-particle wave function as a superposition of localized Gaussians. It is a hybrid of the Hartree-Fock and antisymmetrized molecular…
A new method of calculating pairing correlations in coordinate space with finite range interactions is presented. In the Hartree-Fock-Bogoliubov (HFB) approach the mean field part is derived from a Skyrme-type force whereas the pairing…
The coordinate space formulation of the Hartree-Fock-Bogoliubov (HFB) method enables self-consistent treatment of mean-field and pairing in weakly bound systems whose properties are affected by the particle continuum space. Of particular…
The study of highly charged electronic and muonic hydrogen-like ions, provides an intriguing way to probe the internal structure of their atomic nuclei. In this work, we use nuclear structure calculations to accurately calculate the…
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
We investigate a gas of superfluid fermionic atoms trapped in two hyperfine states by a spherical harmonic potential. We propose a new regularization method to remove the ultraviolet divergence in the Hartree-Fock-Bogoliubov equations…
We discuss the HFB equations in coordinate representation,a suitable method for handling the full effects of the continuous quasiparticle spectrum. We show how the continuum HFB equations can be solved with the correct asymptotic conditions…
The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF)…
Background: The symmetry-unrestricted Hartree-Fock-Bogoliubov (HFB) simulation is important for describing various quantum many-body systems. However, the HFB problem in Cartesian coordinate space is numerically challenging. Purpose: For…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
Relativistic Hartree-Fock-Bogoliubov (RHFB) theory with density-dependent meson-nucleon couplings is presented. The integro-differential RHFB equations are solved by expanding the different components of the quasi-particle spinors in the…
In this article, we demonstrate the restricted Hartree-Fock electronic structure computation of the molecule $H_3^+$ through computational algebra. We approximate the Hartree-Fock total energy by a polynomial composed of LCAO coefficients…
The Hartree-Fock-Bogolyubov (HFB) problem for the cutoff local energy-density functional is solved numerically by using the Gor'kov formalism with an exact treatment of the particle continuum. The contributions from the resonant and "gas"…
A computer code is presented for solving the equations of Hartree-Fock-Bogoliubov (HFB) theory by the gradient method, motivated by the need for efficient and robust codes to calculate the configurations required by extensions of HFB such…
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…
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…