相关论文: Extension of the HF program to partially filled f-…

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…

Here we present the program for the transformation of the expansions of the atomic state functions from LS- to jj-coupled bases. The program is a part of the coupling optimization package Laris and allows to transform the…

We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input…

The magnetic properties of the t-t' Hubbard Model in the two dimensional square lattice are studied within an unrestricted Hartree-Fock approximation in real space. The interplay between antiferromagnetism, ferromagnetism, phase separation…

There are many complementing strategies to estimate the extrapolation errors of a model which was calibrated in least-squares fits. We consider the Skyrme-Hartree-Fock model for nuclear structure and dynamics and exemplify the following…

Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has emerged as a promising electronic structure method for correlated electronic systems. However, the quality of its predictions depends critically on the choice of trial…

Fusion cross-sections are computed for the $^{40}$Ca$+^{40}$Ca system over a wide energy range with two microscopic approaches where the only phenomenological input is the Skyrme energy density functional. The first method is based on the…

A multi-configuration mixing approach built on essentially complex, symmetry-projected Hartree-Fock-Bogoliubov (HFB) mean fields is introduced. The mean fields are obtained by variation after projection. The configuration space consists out…

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…

After some introductory comments relating to antiferromagnetism of crystalline O_2, and brief remarks on the geometry of ozone, Hartree-Fock (HF) theory plus second-order Moller-Plesset (MP2) corrections are used to predict the nuclear…

It was recently shown in self-consistent Hartree-Fock calculations that a harmonically trapped dilute gas of fermionic atoms with a repulsive two-body interaction exhibits a pronounced {\it super-shell} structure: the shell fillings due to…

We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…

We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme Hartree-Fock (HF) or Skyrme Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have…

A new method is presented to reconstruct the potential of a quantum mechanical many-body system from observational data, combining a nonparametric Bayesian approach with a Hartree-Fock approximation. A priori information is implemented as a…

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…

A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…

The self-energy of the Dirac Brueckner-Hartree-Fock calculation in nuclear matter is parametrized by introducing density-dependent coupling constants of isoscalar mesons in the relativistic Hartree-Fock (RHF) approach where isoscalar meson…

Octupole vibrations are studied in some doubly magic nuclei using the time-dependent Hartree-Fock (TDHF) theory with a Skyrme energy density functional. Through the use of the linear response theory, the energies and transition amplitudes…

We propose a new method for constructing partially hyperbolic diffeomorphisms on closed manifolds. As a demonstration of the method we show that there are simply connected closed manifolds that support partially hyperbolic diffeomorphisms.

We present a mathematical analysis of the spin-constrained Hartree-Fock solutions (CHF) of the 2-site Hubbard model. The analysis sheds light on the spin symmetry breaking process around the Coulson-Fischer point. CHF states are useful as…