Free expansion of lowest Landau level states of trapped atoms: a wavefunction microscope

We show that for any lowest-Landau-level state of a trapped, rotating, interacting Bose gas, the particle distribution in coordinate space in a free expansion (time of flight) experiment is related to that in the trap at the time it is turned off by a simple rescaling and rotation. When the lowest-Landau-level approximation is valid, interactions can be neglected during the expansion, even when they play an essential role in the ground state when the trap is present. The correlations in the density in a single snapshot can be used to obtain information about the fluid, such as whether a transition to a quantum Hall state has occurred.Comment: 5 pages, no figures. v2: discussion of neglect of interactions during expansion improved, refs adde

Proton and hydride transfers in solution: hybrid QMmm/MM free energy perturbation study

A hybrid quantum and molecular mechanical (QM/MM) free energy perturbation (FEP) method is implemented in the context of molecular dynamics (MD). The semiempirical quantum mechanical (QM) Hamiltonian (Austin Model 1) represents solute molecules, and the molecular mechanical (MM) CHARMM force field describes the water solvent. The QM/MM FEP method is used to calculate the free energy changes in aqueous solution for (1) a proton transfer from methanol to imidazole and (2) a hydride transfer from methoxide to nicotinamide. The QM/MM interaction energies between the solute and solvent arc calibrated to emulate the solute-solvent interaction energies determined at the Hartee-Fock 6-31G(d) level of ab initio theory. The free energy changes for the proton and hydride transfers are calculated to be 15.1 and {minus}6.3 kcal/mol, respectively, which compare favorably with the corresponding experimental values of 12.9 and {minus}7.4 kcal/mol. An estimate of the reliability of the calculations is obtained through the computation of the forward (15.1 and {minus}6.3 kcal/mol) and backward ({minus}14.1 and 9.1 kcal/mol)free energy changes. The reasonable correspondence between these two independent calculations suggests that adequate phase space sampling is obtained along the reaction pathways chosen to transform the proton and hydride systems between their respective reactant and product states

Progress toward chemcial accuracy in the computer simulation of condensed phase reactions

A procedure is described for the generation of chemically accurate computer-simulation models to study chemical reactions in the condensed phase. The process involves (1) the use of a coupled semiempirical quantum and classical molecular mechanics method to represent solutes and solvent, respectively; (2) the optimization of semiempirical quantum mechanics (QM) parameters to produce a computationally efficient and chemically accurate QM model; (3) the calibration of a quantum/classical microsolvation model using ab initio quantum theory; and (4) the use of statistical mechanical principles and methods to simulate, on massively parallel computers, the thermodynamic properties of chemical reactions in aqueous solution. The utility of this process is demonstrated by the calculation of the enthalpy of reaction in vacuum and free energy change in aqueous solution for a proton transfer involving methanol, methoxide, imidazole, and imidazolium, which are functional groups involved with proton transfers in many biochemical systems. An optimized semiempirical QM model is produced, which results in the calculation of heats of formation of the above chemical species to within 1.0 kcal/mol of experimental values. The use of the calibrated QM and microsolvation QM/MM models for the simulation of a proton transfer in aqueous solution gives a calculated free energy that is within 1.0 kcal/mol (12.2 calculated vs. 12.8 experimental) of a value estimated from experimental pKa`s of the reacting species

Rotating spin-1 bosons in the lowest Landau level

We present results for the ground states of a system of spin-1 bosons in a rotating trap. We focus on the dilute, weakly interacting regime, and restrict the bosons to the quantum states in the lowest Landau level (LLL) in the plane (disc), sphere or torus geometries. We map out parts of the zero temperature phase diagram, using both exact quantum ground states and LLL mean field configurations. For the case of a spin-independent interaction we present exact quantum ground states at angular momentum $L\leq N$. For general values of the interaction parameters, we present mean field studies of general ground states at slow rotation and of lattices of vortices and skyrmions at higher rotation rates. Finally, we discuss quantum Hall liquid states at ultra-high rotation.Comment: 24 pages, 14 figures, RevTe

Approximate k-state solutions to the Dirac-Yukawa problem based on the spin and pseudospin symmetry

Using an approximation scheme to deal with the centrifugal (pseudo-centrifugal) term, we solve the Dirac equation with the screened Coulomb (Yukawa) potential for any arbitrary spin-orbit quantum number {\kappa}. Based on the spin and pseudospin symmetry, analytic bound state energy spectrum formulas and their corresponding upper- and lower-spinor components of two Dirac particles are obtained using a shortcut of the Nikiforov-Uvarov method. We find a wide range of permissible values for the spin symmetry constant C_{s} from the valence energy spectrum of particle and also for pseudospin symmetry constant C_{ps} from the hole energy spectrum of antiparticle. Further, we show that the present potential interaction becomes less (more) attractive for a long (short) range screening parameter {\alpha}. To remove the degeneracies in energy levels we consider the spin and pseudospin solution of Dirac equation for Yukawa potential plus a centrifugal-like term. A few special cases such as the exact spin (pseudospin) symmetry Dirac-Yukawa, the Yukawa plus centrifugal-like potentials, the limit when {\alpha} becomes zero (Coulomb potential field) and the non-relativistic limit of our solution are studied. The nonrelativistic solutions are compared with those obtained by other methods.Comment: 21 pages, 6 figure

(1+1)-Dirac particle with position-dependent mass in complexified Lorentz scalar interactions: effectively PT-symmetric

The effect of the built-in supersymmetric quantum mechanical language on the spectrum of the (1+1)-Dirac equation, with position-dependent mass (PDM) and complexified Lorentz scalar interactions, is re-emphasized. The signature of the "quasi-parity" on the Dirac particles' spectra is also studied. A Dirac particle with PDM and complexified scalar interactions of the form S(z)=S(x-ib) (an inversely linear plus linear, leading to a PT-symmetric oscillator model), and S(x)=S_{r}(x)+iS_{i}(x) (a PT-symmetric Scarf II model) are considered. Moreover, a first-order intertwining differential operator and an $\eta$-weak-pseudo-Hermiticity generator are presented and a complexified PT-symmetric periodic-type model is used as an illustrative example.Comment: 11 pages, no figures, revise

Recurrent dynamical symmetry breaking and restoration by Wilson lines at finite densities on a torus

In this paper we derive the general expression of a one-loop effective potential of the nonintegrable phases of Wilson lines for an SU(N) gauge theory with a massless adjoint fermion defined on the spactime manifold $R^{1,d-3}\times T^2$ at finite temperature and fermion density. The Phase structure of the vacuum is presented for the case with $d=4$ and N=2 at zero temperature. It is found that gauge symmetry is broken and restored alternately as the fermion density increases, a feature not found in the Higgs mechanism. It is the manifestation of the quantum effects of the nonintegrable phases.Comment: 17 pages, 2 figure

Singular Short Range Potentials in the J-Matrix Approach

We use the tools of the J-matrix method to evaluate the S-matrix and then deduce the bound and resonance states energies for singular screened Coulomb potentials, both analytic and piecewise differentiable. The J-matrix approach allows us to absorb the 1/r singularity of the potential in the reference Hamiltonian, which is then handled analytically. The calculation is performed using an infinite square integrable basis that supports a tridiagonal matrix representation for the reference Hamiltonian. The remaining part of the potential, which is bound and regular everywhere, is treated by an efficient numerical scheme in a suitable basis using Gauss quadrature approximation. To exhibit the power of our approach we have considered the most delicate region close to the bound-unbound transition and compared our results favorably with available numerical data.Comment: 14 pages, 5 tables, 2 figure