相关论文: Existence of Hartree-Fock excited states for atoms…

We study the Hartree-Fock equation and the Hartree-Fock energy functional universally used in many-electron problems. We prove that the set of all critical values of the Hartree-Fock energy functional less than a constant smaller than the…

The Hartree-Fock equation which is the Euler-Lagrange equation corresponding to the Hartree-Fock energy functional is used in many-electron problems. Since the Hartree-Fock equation is a system of nonlinear eigenvalue problems, the study of…

We study the Hartree-Fock model for pseudorelativistic atoms, that is, atoms where the kinetic energy of the electrons is given by the pseudorelativistic operator \sqrt{(pc)^2+(mc^2)^2}-mc^2. We prove the existence of a Hartree-Fock…

In this note we establish the existence of ground states for atoms within several restricted Hartree-Fock theories. It is shown, for example, that there exists a ground state for closed shell atoms with $N$ electrons and nuclear charge $Z…

We study the well-posedness of the reduced Hartree-Fock model for molecules and perfect crystals when taking into account a self-generated magnetic field. We exhibit a critical value $\alpha_c > 0$ such that, if the fine structure constant…

We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge Z and the fine structure constant…

The energy levels of the first few low-lying states of helium and lithium atoms in intense magnetic fields up to $\approx 10^8-10^9$~T are calculated in this study. A pseudospectral method is employed for the computational procedure. The…

We prove the ionization conjecture within the Hartree-Fock theory of atoms. More precisely, we prove that, if the nuclear charge is allowed to tend to infinity, the maximal negative ionization charge and the ionization energy of atoms…

For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space. In contrast to most other approaches, the energy terms…

The Hartree-Fock (HF) approximation has been an important tool for quantum-chemical calculations since its earliest appearance in the late 1920s, and remains the starting point of most single-reference methods in use today. Intuition…

An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…

We prove that the Hartree--Fock orbitals of pseudorelativistic atoms, that is, atoms where the kinetic energy of the electrons is given by the pseudorelativistic operator sqrt{-Delta+1}-1, are real analytic away from the origin. As a…

We prove the existence of solutions of the reduced Hartree-Fock equations at finite temperature for a periodic crystal with a small defect, and show total screening of the defect charge by the electrons. We also show the convergence of the…

We show that the lowest-energy solution of the Hartree-Fock-Bogoliubov (HFB) equation has the even particle-number parity as long as the time-reversal symmetry is conserved in the HFB Hamiltonian without null eigenvalues. Based on this…

Hartree-Fock theory is supposed to yield a picture of atomic shells which may or may not be filled according to the atom's position in the periodic table. We prove that shells are always completely filled in an exact Hartree-Fock…

Time-dependent Hartree-Fock theory is used to describe density oscillations of symmetry-unrestricted two-dimensional nanostructures. In the small amplitude limit the results reproduce those obtained within a perturbative approach such as…

We establish necessary and sufficient conditions for the N-representability of the universal one-electron reduced density matrix functional. Functionals satisfying these conditions are guaranteed to yield variational upper bounds on the…

Building upon the works of Bach, Breteaux, and Tzaneteas (2013) and of Bach and Hach (2022), the Bogolubov-Hartree-Fock (BHF) energy of the Pauli-Fierz Hamiltonian is investigated. Upper and lower bounds on the BHF energy are derived, which…

We study the energy of relativistic electrons and positrons interacting via the second quantized Coulomb potential in the field of a nucleus of charge Z within the Hartree-Fock approximation. We show that the associated functional has a…

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…