Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing accurate Hartree-Fock energies for solid LiH in a large Gaussian basis set and applying periodic boundary conditions. The total energies were obtained using two different approaches, namely a supercell evaluation of Hartree-Fock exchange using a truncated Coulomb operator and an extrapolation toward the full-range Hartree-Fock limit of a Pad\'e fit to a series of short-range screened Hartree-Fock calculations. These two techniques agreed to significant precision. We also present the Hartree-Fock cohesive energy of LiH (converged to within sub-meV) at the experimental equilibrium volume as well as the Hartree-Fock equilibrium lattice constant and bulk modulus.Comment: 7.5 pages, 2 figures, submitted to Phys. Rev. B; v2: typos removed, References adde

Phenomenological construction of a relativistic nucleon-nucleon interaction for the superfluid gap equation in finite density systems

We construct phenomenologically a relativistic particle-particle channel interaction which suits the gap equation for nuclear matter. This is done by introducing a density-independent momentum-cutoff parameter to the relativistic mean field (Hartree and Hartree-Fock) models so as to reproduce the pairing properties obtained by the Bonn-B potential and not to change the saturation property. The interaction so obtained can be used for the Relativistic Hartree-Bogoliubov calculation, but some reservation is necessary for the Relativistic Hartree-Fock-Bogoliubov calculation.Comment: 30 pages, 18 eps figures, uses elsart. Major revision --- Hartree-Fock calculations are added. To appear in Nuclear Physics

On Blowup for time-dependent generalized Hartree-Fock equations

We prove finite-time blowup for spherically symmetric and negative energy solutions of Hartree-Fock and Hartree-Fock-Bogoliubov type equations, which describe the evolution of attractive fermionic systems (e. g. white dwarfs). Our main results are twofold: First, we extend the recent blowup result of [Hainzl and Schlein, Comm. Math. Phys. \textbf{287} (2009), 705--714] to Hartree-Fock equations with infinite rank solutions and a general class of Newtonian type interactions. Second, we show the existence of finite-time blowup for spherically symmetric solutions of a Hartree-Fock-Bogoliubov model, where an angular momentum cutoff is introduced. We also explain the key difficulties encountered in the full Hartree-Fock-Bogoliubov theory.Comment: 24 page

On the Isovector Channels in Relativistic Point Coupling Models within the Hartree and Hartree-Fock Approximations

We investigate the consequences of Fierz transformations acting upon the contact interactions for nucleon fields occurring in relativistic point coupling models in Hartree approximation, which yield the same models but in Hartree-Fock approximation instead. We find for four-fermion interactions occurring in two existing relativistic point coupling phenomenologies that whereas in Hartree the isovector-scalar strength, corresponding to delta-meson exchange, is unnaturally small, indicating a possible new symmetry, in Hartree-Fock it is instead comparable to the isovector-vector strength corresponding to rho-meson exchange, but the sum of the two isovector coupling constants appears to be preserved in both approaches. Furthermore, in Hartree-Fock approximation, both QCD-scaled isovector coupling constants are natural (dimensionless and of order 1) whereas in Hartree approximation only that of the isovector-vector channel is natural. This indicates that it is not necessary to search for a new symmetry and, moreover, that the role of the delta-meson should be reexamined.Comment: 10 pages; accepted for publication in Nuclear Physics

Unique Solutions to Hartree-Fock Equations for Closed Shell Atoms

In this paper we study the problem of uniqueness of solutions to the Hartree and Hartree-Fock equations of atoms. We show, for example, that the Hartree-Fock ground state of a closed shell atom is unique provided the atomic number $Z$ is sufficiently large compared to the number $N$ of electrons. More specifically, a two-electron atom with atomic number $Z\geq 35$ has a unique Hartree-Fock ground state given by two orbitals with opposite spins and identical spatial wave functions. This statement is wrong for some $Z>1$, which exhibits a phase segregation.Comment: 18 page

Symmetric and asymmetric nuclear matter in the relativistic approach at finite temperatures

The properties of hot matter are studied in the frame of the relativistic Brueckner-Hartree-Fock theory. The equations are solved self-consistently in the full Dirac space. For the interaction we used the potentials given by Brockmann and Machleidt. The obtained critical temperatures are smaller than in most of the nonrelativistic investigations. We also calculated the thermodynamic properties of hot matter in the relativistic Hartree--Fock approximation, where the force parameters were adjusted to the outcome of the relativistic Brueckner--Hartree--Fock calculations at zero temperature. Here, one obtains higher critical temperatures, which are comparable with other relativistic calculations in the Hartree scheme.Comment: 8 pages, 9 figures, submitted in a shorter version to Phys. Rev.