Related papers: Projected Quasiparticle Theory for Molecular Elect…
We study the influence of spin-orbit interactions on quasiparticle dispersions in two-dimensional electron and heavy-hole liquids in III-V semiconductors. To obtain closed-form analytical results, we restrict ourselves to spin-orbit…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
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…
We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham…
A one-dimensional quantum wire of Fermions is considered and ground state properties are calculated in the high density regime within the extended quasiparticle picture and Born approximation. Expanding the two-particle Green functions…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
The Relativistic Hartree-Fock-Bogoliubov model for axially deformed nuclei (RHFBz) is introduced. The model is based on an effective Lagrangian with density-dependent meson-nucleon couplings in the particle-hole channel, and the pairing…
We propose a rigorous thermal resonating mean-field theory (Res-MFT). A state is approximated by superposition of multiple MF wavefunctions (WFs) composed of non-orthogonal Hartree-Bogoliubov (HB) WFs. We adopt a Res-HB subspace spanned by…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
Hedin's $GW$ approximation to the electronic self-energy has been impressively successful to calculate quasiparticle energies, such as ionization potentials, electron affinities, or electronic band structures. The success of this fairly…
This work completes the construction of purely algebraic version of the theory of non-linear quantum chemistry methods. It is shown that at the heart of these methods there lie certain algebras close in their definition to the well-known…
Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…
The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong correlations. Unfortunately, these symmetry-projected mean-field methods do not adequately account for dynamic…
Recent progress in the applications of covariant density functional theory (CDFT) to the description of the spectroscopy of the heaviest nuclei is reviewed. The analysis of quasiparticle spectra in actinides and the heaviest A ~ 250 nuclei…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
We present a Hartree-Fock-Bogoliubov (HFB) theoretical treatment of the two-dimensional trapped Bose gas and indicate how semiclassical approximations to this and other formalisms have lead to confusion. We numerically obtain results for…
In this article, we discuss how a kind of hybrid computation, which employs symbolic, numeric, classic, and quantum algorithms, allows us to conduct Hartree-Fock electronic structure computation of molecules. In the proposed algorithm, we…
We present a detailed finite-temperature Hartree-Fock-Bogoliubov (HFB) treatment of the two-dimensional trapped Bose gas. We highlight the numerical methods required to obtain solutions to the HFB equations within the Popov approximation,…
We use the Hartree-Fock method to study an interacting one-dimensional electron system on a finite wire, partially depleted at the center by a smooth potential barrier. A uniform one-Tesla Zeeman field is applied throughout the system. We…
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…