CNDO/2 calculations of some polyazaindenes

The theoretically estimated dipole moments of indolizine, imidazo[1,2-a]pyridine, imidazo-[1,5-a]pyridine and of pyrazolo[ 1,5-a]pyridine obtained by the CNDO/2 approximation have been compared with the experimental values. The bond angles and bond distances for these polyazaindenes have been estimated.     

Pseudorapidity distributions of charged particles from Au + Au collisions at the maximum RHIC energy,square root[s(NN)] = 200 GeV

We present charged-particle multiplicities as a function of pseudorapidity and collision centrality for the 197Au+197Au reaction at square root[s(NN)] = 200 GeV. For the 5% most central events we obtain dN(ch)/deta/(eta = 0) = 625+/-55 and N(ch)/(-4.7< or =eta < or =4.7) = 4630 +/- 370, i.e., 14% and 21% increases, respectively, relative to square root[s(NN)] = 130 GeV collisions. Charged-particle production per pair of participant nucleons is found to increase from peripheral to central collisions around midrapidity. These results constrain current models of particle production at the highest RHIC energy.     

Rapidity dependence of charged antihadron to hadron ratios in Au+Au collisions at sqrt[s(NN)]=200 GeV

We present ratios of the numbers of charged antihadrons to hadrons (pions, kaons, and protons) in Au+Au collisions at sqrt[s(NN)]=200 GeV as a function of rapidity in the range y=0-3. While the ratios at midrapidity are approaching unity, the K(-)/K(+) and p;/p ratios decrease significantly at forward rapidities. An interpretation of the results within the statistical model indicates a reduction of the baryon chemical potential from mu(B) approximately 130 MeV at y=3 to mu(B) approximately 25 MeV at y=0.     

n-p pairing, Wigner energy, and shell gaps

The diagonal correlation energy due to n-n, p-p, and n-p pairing is shown to resolve the discrepancies between shell gaps determined from binding energy differences and the gaps calculated with Woods-Saxon potentials or with other mean-field models. The difference in diagonal correlation energy between an N=Z nucleus with filled shells and the nucleus with one less nucleon resolves this problem in lowest order. A previously derived result, that the diagonal correlation energy in the last occupied orbital for the latter nuclei is 1/2 of the equivalent correlation energy for closed shell nuclei, is tested against observed binding energies and found to be fairly accurate.     

Multimodal residual interactions

A multimodal residual interaction consisting of a pairing force and a particle-hole multipole is studied. A modification of the method of correlated quasi-particles is introduced to treat this interaction. The modified form of the method of correlated quasi-particles is found to give good agreement with exact calculations for model systems.     

Parallel pseudospectral electronic structure: I. Hartree–Fock calculations

We present an outline of the parallel implementation of our pseudospectral electronic structure program, Jaguar, including the algorithm and timings for the Hartree–Fock and analytic gradient portions of the program. We also present the parallel algorithm and timings for our Lanczos eigenvector refinement code and demonstrate that its performance is superior to the ScaLAPACK diagonalization routines. The overall efficiency of our code increases as the size of the calculation is increased, demonstrating actual as well as theoretical scalability. For our largest test system, alanine pentapeptide [818 basis functions in the cc-pVTZ(-f) basis set], our Fock matrix assembly procedure has an efficiency of nearly 90% on a 16-processor SP2 partition. The SCF portion for this case (including eigenvector refinement) has an overall efficiency of 87% on a partition of 8 processors and 74% on a partition of 16 processors. Finally, our parallel gradient calculations have a parallel efficiency of 84% on 8 processors for porphine (430 basis functions). © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1017–1029, 1998     

Nuclear polarization and signs of quadrupole moments of high-spin Gd isomers

Time-differential perturbed-angular-distribution (TDPAD) experiments have been performed on polarized intermediate- and high-spin isomers ${}^{144}\text{Gd}\text{(10}{}^{\mathrm{+}}\text{)}\text{and}{}^{147}\text{Gd}\text{(}\text{13}\text{2}{}^{\mathrm{+}}\text{,}\text{27}\text{2}{}^{\mathrm{?}}\text{,}\text{49}\text{2}{}^{\mathrm{+}}\text{)}$. Excited Gd nuclei populated by $\text{(}{}^{28}\text{Si}\text{, x}\text{n}\text{)}$ reactions were polarized by the tilted-multifoil technique and implanted in a Gd single-crystal host. Observation of the subsequent electric quadrupole interaction with the known electric field gradient yielded negative values of the sign of the deformation for all isomers studied. The magnitude of the induced nuclear polarization P_I was also determined from the TDPAD data and compared to model calculations in order to deduce the average atomic angular momentum and polarization of Gd ions at v/c ～ 0.018.     

Massively parallel high-energy time-dependent wave-packet calculations

Summary The exact solution of the time-dependent Schrödinger equation is obtained using a parallel implementation of the standard grid techniques. Most of the operations involved in this calculation may be executed concurrently for each of the grid points. For the few operations which may not be executed concurrently, we have implemented parallel algorithms. In our two-dimensional implementation on the Connection Machine, we have obtained optimal speed-up — that is, by usingN processors we achieve a speed-up which is proportional toN. In addition to the discussion of our 2-dimensional implementation, we shall discuss our proposed 3-dimensional implementation of these grid techniques.