Low-energy Antiproton Interaction with Helium

An ab initio potential for the interaction of the neutral helium atom with antiprotons and protons is calculated using the Born-Oppenheimer approximation. Using this potential, the annihilation cross section for antiprotons in the energy range 0.01 microvolt to 1 eV is calculated.Comment: 13 pages, 7 figures, LaTe

Calculations of exchange interaction in impurity band of two-dimensional semiconductors with out of plane impurities

We calculate the singlet-triplet splitting for a couple of two-dimensional electrons in the potential of two positively charged impurities which are located out of plane. We consider different relations between vertical distances of impurities $h_1$ and $h_2$ and their lateral distance $R$. Such a system has never been studied in atomic physics but the methods, worked out for regular two-atomic molecules and helium atom, have been found to be useful. Analytical expressions for several different limiting configurations of impurities are obtained an interpolated formula for intermediate range of parameters is proposed. The $R$-dependence of the splitting is shown to become weaker with increasing $h_1,h_2$.Comment: 14 pages, RevTeX, 5 figures. Submitted to Phys Rev.

Antiproton-Hydrogen annihilation at sub-kelvin temperatures

The main properties of the interaction of ultra low-energy antiprotons ($E\le10^{-6}$ a.u.) with atomic hydrogen are established. They include the elastic and inelastic cross sections and Protonium (Pn) formation spectrum. The inverse Auger process ($Pn+e \to H+\bar{p}$) is taken into account in the framework of an unitary coupled-channels model. The annihilation cross-section is found to be several times smaller than the predictions made by the black sphere absorption models. A family of $\bar{p}H$ nearthreshold metastable states is predicited. The dependence of Protonium formation probability on the position of such nearthreshold S-matrix singularities is analysed. An estimation for the $H\bar{H}$ annihilation cross section is obtained.Comment: latex.tar.gz file, 22 pages, 9 figure

Calculation of a Deuterium Double Shock Hugoniot from Ab initio Simulations

We calculate the equation of state of dense deuterium with two ab initio simulations techniques, path integral Monte Carlo and density functional theory molecular dynamics, in the density range of 0.67 < rho < 1.60 g/cc. We derive the double shock Hugoniot and compare with the recent laser-driven double shock wave experiments by Mostovych et al. [1]. We find excellent agreement between the two types of microscopic simulations but a significant discrepancy with the laser-driven shock measurements.Comment: accept for publication in Phys. Rev. Lett., Nov. 2001, 4 pages, 4 figure

Variational Density Matrix Method for Warm Condensed Matter and Application to Dense Hydrogen

A new variational principle for optimizing thermal density matrices is introduced. As a first application, the variational many body density matrix is written as a determinant of one body density matrices, which are approximated by Gaussians with the mean, width and amplitude as variational parameters. The method is illustrated for the particle in an external field problem, the hydrogen molecule and dense hydrogen where the molecular, the dissociated and the plasma regime are described. Structural and thermodynamic properties (energy, equation of state and shock Hugoniot) are presented.Comment: 26 pages, 13 figures. submitted to Phys. Rev. E, October 199

Two-Center Integrals for r_{ij}^{n} Polynomial Correlated Wave Functions

All integrals needed to evaluate the correlated wave functions with polynomial terms of inter-electronic distance are included. For this form of the wave function, the integrals needed can be expressed as a product of integrals involving at most four electrons

The Path Integral Monte Carlo Calculation of Electronic Forces

We describe a method to evaluate electronic forces by Path Integral Monte Carlo (PIMC). Electronic correlations, as well as thermal effects, are included naturally in this method. For fermions, a restricted approach is used to avoid the ``sign'' problem. The PIMC force estimator is local and has a finite variance. We applied this method to determine the bond length of H$_2$ and the chemical reaction barrier of H+H$_2\longrightarrow$H$_2$+H. At low temperature, good agreement is obtained with ground state calculations. We studied the proton-proton interaction in an electron gas as a simple model for hydrogen impurities in metals. We calculated the force between the two protons at two electronic densities corresponding to Na ($r_s=3.93$) and Al ($r_s=2.07$) using a supercell with 38 electrons. The result is compared to previous calculations. We also studied the effect of temperature on the proton-proton interaction. At very high temperature, our result agrees with the Debye screening of electrons. As temperature decreases, the Debye theory fails both because of the strong degeneracy of electrons and most importantly, the formation of electronic bound states around the protons.Comment: 18 pages, 10 figure

Hydrogen molecule in a magnetic field: The lowest states of the Pi manifold and the global ground state of the parallel configuration

The electronic structure of the hydrogen molecule in a magnetic field is investigated for parallel internuclear and magnetic field axes. The lowest states of the $\Pi$ manifold are studied for spin singlet and triplet$(M_s = -1)$ as well as gerade and ungerade parity for a broad range of field strengths $0 \leq B \leq 100 a.u.$ For both states with gerade parity we observe a monotonous decrease in the dissociation energy with increasing field strength up to $B = 0.1 a.u.$ and metastable states with respect to the dissociation into two H atoms occur for a certain range of field strengths. For both states with ungerade parity we observe a strong increase in the dissociation energy with increasing field strength above some critical field strength $B_c$. As a major result we determine the transition field strengths for the crossings among the lowest $^1\Sigma_g$, $^3\Sigma_u$ and $^3\Pi_u$ states. The global ground state for $B \lesssim 0.18 a.u.$ is the strongly bound $^1\Sigma_g$ state. The crossings of the $^1\Sigma_g$ with the $^3\Sigma_u$ and $^3\Pi_u$ state occur at $B \approx 0.18$ and $B \approx0.39 a.u.$, respectively. The transition between the $^3\Sigma_u$ and $^3\Pi_u$ state occurs at $B \approx 12.3 a.u.$ Therefore, the global ground state of the hydrogen molecule for the parallel configuration is the unbound $^3\Sigma_u$ state for $0.18 \lesssim B \lesssim 12.3 a.u.$ The ground state for $B \gtrsim 12.3 a.u.$ is the strongly bound $^3\Pi_u$ state. This result is of great relevance to the chemistry in the atmospheres of magnetic white dwarfs and neutron stars.Comment: submitted to Physical Review