Nuclear Hartree-Fock calculations on parallel computers

Hartree-Fock (HF) calculations have had remarkable success in describing large nuclei at high spin, temperature and deformation. To allow full range of possible deformations, the Skyrme HF equations can be discretized on a three-dimensional mesh. However, such calculations are currently limited by the computational resources provided by traditional supercomputers. To take advantage of recent developments in massively parallel computing technology, we have implemented the LLNL Skyrme-force static and rotational HF codes on Intel's DELTA and GAMMA systems at Caltech.

We decomposed the HF code by assigning a portion of the mesh to each node, with nearest neighbor meshes assigned to nodes connected by communication· channels. This kind of decomposition is well-suited for the DELTA and the GAMMA architecture because the only non-local operations are wave function orthogonalization and the boundary conditions of the Poisson equation for the Coulomb field.

Our first application of the HF code on parallel computers has been the study of identical superdeformed (SD) rotational bands in the Hg region. In the last ten years, many SD rotational bands have been found experimentally. One very surprising feature found in these SD rotational bands is that many pairs of bands in nuclei that differ by one or two mass units have nearly identical deexcitation gamma-ray energies. Our calculations of the five rotational bands in ^(192)Hg and ^(194)Pb show that the filling of specific orbitals can lead to bands with deexcitation gamma-ray energies differing by at most 2 keV in nuclei differing by two mass units and over a range of angular momenta comparable to that observed experimentally. Our calculations of SD rotational bands in the Dy region also show that twinning can be achieved by filling or emptying some specific orbitals.

The interpretation of future precise experiments on atomic parity nonconservation (PNC) in terms of parameters of the Standard Model could be hampered by uncertainties in the atomic and nuclear structure. As a further application of the massively parallel HF calculations, we calculated the proton and neutron densities of the Cesium isotopes from A = 125 to A = 139. Based on our good agreement with experimental charge radii, binding energies, and ground state spins, we conclude that the uncertainties in the ratios of weak charges are less than 10^(-3), comfortably smaller than the anticipated experimental error.

Isospin dependence of nucleon (PF2)-P-3 superfluidity in asymmetric nuclear matter

We have investigated the isospin dependence of the neutron and proton (PF2)-P-3 superfluidity in isospin-asymmetric nuclear matter within the framework of the Brueckner-Hartree-Fock approach and the BCS theory. We show that the (PF2)-P-3 neutron and proton pairing gaps depend sensitively on isospin asymmetry of asymmetric nuclear matter. As the isospin asymmetry increases, the neutron (PF2)-P-3 superfluidity becomes stronger and the peak value of the neutron (PF2)-P-3 pairing gap increases rapidly. The isospin dependence of the proton (PF2)-P-3 superfluidity is shown to be opposite to the neutron one. The proton (PF2)-P-3 superfluidity becomes weaker at a higher asymmetry and it even vanishes at high enough asymmetries. At high asymmetries, the neutron (PF2)-P-3 superfluidity turns out to be much stronger than the proton one, implying that the neutron (PF2)-P-3 superfluidity is dominated in the highly asymmetric dense interior of neutron stars.

Three-body force effect on P-3 F-2 neutron superfluidity in neutron matter, neutron star matter, and neutron stars

We investigate the effect of microscopic three-body forces on the P-3 F-2 neutron superfluidity in neutron matter, beta-stable neutron star matter, and neutron stars by using the BCS theory and the Brueckner-Hartree-Fock approach. We adopt the Argonne V18 potential supplemented with a microscopic three-body force as the realistic nucleon-nucleon interaction. We have concentrated on studying the three-body force effect on the P-3 F-2 neutron pairing gap. It is found that the three-body force effect considerably enhances the P-3 F-2 neutron superfluidity in neutron star matter and neutron stars.

(PF2)-P-3 neutron superfluidity in neutron stars and three-body force effect

We investigate the (PF2)-P-3 neutron superfluidity in beta-stable neutron star matter and neutron stars by using the BCS theory and the Brueckner-Hartree-Fock approach. We adopt the Argonne V-18 potential supplemented with a microscopic three-body force as the realistic nucleon-nucleon interaction. We have concentrated on studying the three-body force effect on the (PF2)-P-3 neutron pairing gap. It is found that the three-body force effect is to enhance remarkably the (PF2)-P-3 neutron superfluidity in neutron star matter and neutron stars.

Superfluidity in neutron matter and symmetric nuclear matter and the effect of a microscopic three-body force

The neutron (PF2)-P-3 pairing gap in pure neutron matter, neutron (PF2)-P-3 gap and neutron-proton (SD1)-S-3 gap in symmetric nuclear matter have been studied by using the Brueckner-Hartree-Fock(BHF) approach and the BCS theory. We have concentrated on investigating and discussing the three-body force effect on the nucleon superfluidity. The calculated results indicate that the three-body force enhances remaxkably the (PF2)-P-3 superfluidity in neutron matter. It also enhances the (PF2)-P-3 superfluidity in symmetric nuclear matter and its effect increases monotonically as the Fermi-momentum k(F) increases, whereas the three-body force is shown to influence only weakly the neutron-proton (SD1)-S-3 gap in symmetric nuclear matter.

Neutron (PF2)-P-3 superfluidity in neutron matter and the effect of microscopic three-body force

The neutron (PF2)-P-3 pairing gap in pure neutron matter has been studied by using the Brueckner-Hartree-Fock( BHF) approach and the BCS theory. We have concentrated our attention on investigating the three-body force effect on the neutron superfluidity in the (PF2)-P-3 channel. The calculated results indicate that the three-body force enhances remarkably the (PF2)-P-3 superfluidity in neutron matter. When adopting the BHF single-particle spectrum, the three-body force turns out to increase the maximum value of the pairing gap from about 0.22 MeV to about 0.5 MeV.

Proton and neutron S-1(0) superfluidity in asymmetric nuclear matter

The proton and neutron S-1(0), pairing gaps and their isospin dependence in isospin asymmetric nuclear matter have been studied by the isospin dependent Brueckner-Hartree-Fock approach and the BCS theory. We have focused on investigating and discussing the effect of three-body force. The calculated results indicate that as the isospin asymmetry increases, the density range of the S-1(0) neutron superfluidity is narrowed slightly and the maximum value of the neutron pairing gap increases 9 while the density domain for the proton superfluidity enlarges rapidly and the peak value of the proton gap decreases remarkably. The three-body force turns out to affect only weakly the neutron S-1(0) superfluidity and its isospin dependence, i. e., it leads to a small reduction of the neutron S-1(0) paring gap. However, the three-body force not only reduces largely the strength of the proton S-1(0) gaps at high densities in highly asymmetric nuclear matter but also suppresses strongly the density domain for the proton S-1(0) superfluidity phase.

Properties of proto-neutron star and effect of three-body forces

Within the Brueckner-Hartree-Fock framework, the equation of state and the properties of newborn neutron stars are investigated by adopting a realistic nucleon-nucleon interaction AV(18) supplemented with a microscopic three-body force or a phenomenological three-body force. The maximum mass of newborn neutron star and the proton fraction in the newborn beta-stable neutron-star matter are calculated. The neutrino-trapping and the three-body force effects are discussed, and the interplay between the effects of the trapped neutrino and the three-body force are especially explored. It is shown that neutrino trapping considerably affects the proton abundance and the equation of state of the newborn neutron star in both cases with and without the three-body forces. The effect of neutrino trapping remarkably enhances the proton abundance, and the contribution of the three-body force makes the equation of state of the newborn neutron star much stiffer at high densities and consequently increases the proton abundance strongly. The trapped neutrinos significantly reduce the influence of the three-body force on the proton abundance in newborn neutron stars.

Nucleon Superfluidity in Asymmetric Nuclear Matter and Neutron Star Matter

We have investigate the nucleon superfluidity in asymmetric nuclear matter and neutron star matter by using the Brueckner-Hartree-Fock approach and the BCS theory. We have predicted the isospin-asymmetry dependence of the nucleon superfluidity in asymmetric nuclear matter and discussed particularly the effect of microscopic three-body forces. It has been shown that the three-body force leads to a strong suppression of the proton S-1(0) superfluidity in beta -stable neutron star matter. Whereas the microscopic three-body force is found to enhance remarkably the (PF2)-P-3 neutron superfluidity in neutron star matter and neutron stars.

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains

Conjugated polymers have attracted considerable attention in the last few decades due to their potential for optoelectronic applications. A key step that needs optimisation is charge carrier separation following photoexcitation. To understand better the dynamics of the exciton prior to charge separation, we have performed simulations of the formation and dynamics of localised excitations in single conjugated polymer strands. We use a nonadiabatic molecular dynamics method which allows for the coupled evolution of the nuclear degrees of freedom and of multiconfigurational electronic wavefunctions. We show the relaxation of electron-hole pairs to form excitons and oppositely charged polaron pairs and discuss the modifications to the relaxation process predicted by the inclusion of the Coulomb interaction between the carriers. The issue of charge photogeneration in conjugated polymers in dilute solution is also addressed. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3600404]

Unrestricted hartree-fock calculation of the ionization potential of small Hg_n clusters

The ionization potential of small Hg_n clusters has been calculated. For the first time good agreement with experimental results has been obtained. It is shown that interatomic Coulomb interactions are important. The energy of Hg_n^+ is calculated using the unrestricted inhomogeneous Hartree-Fock approximation. As a consequence of a change in the charge distribution in Hg_n^+ , we obtain an abrupt change in the slope of the ionization potential at the critical cluster size n_cr ~ 14. The presented results are expected to be valid for covalent clusters in between ionized van der Waals clusters and metallic clusters.

Solution of the Hartree-Fock equations for atoms and diatomic molecules with the finite element method

The finite element method (FEM) is now developed to solve two-dimensional Hartree-Fock (HF) equations for atoms and diatomic molecules. The method and its implementation is described and results are presented for the atoms Be, Ne and Ar as well as the diatomic molecules LiH, BH, N_2 and CO as examples. Total energies and eigenvalues calculated with the FEM on the HF-level are compared with results obtained with the numerical standard methods used for the solution of the one dimensional HF equations for atoms and for diatomic molecules with the traditional LCAO quantum chemical methods and the newly developed finite difference method on the HF-level. In general the accuracy increases from the LCAO - to the finite difference - to the finite element method.

Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method

We report on the self-consistent field solution of the Hartree-Fock-Slater equations using the finite-element method for the three small diatomic molecules N_2, BH and CO as examples. The quality of the results is not only better by two orders of magnitude than the fully numerical finite difference method of Laaksonen et al. but the method also requires a smaller number of grid points.

Spin-polarized Hartree-Fock-Slater calculations in atoms and diatomic molecules with the finite element method

We present spin-polarized Hartree-Fock-Slater calculations performed with the highly accurate numerical finite element method for the atoms N and 0 and the diatomic radical OH as examples.