A preliminary study of molecular dynamics on reconfigurable computers

In this paper we investigate the performance of platform FPGAs on a compute-intensive, floating-point-intensive supercomputing application, Molecular Dynamics (MD). MD is a popular simulation technique to track interacting particles through time by integrating their equations of motion. One part of the MD algorithm was implemented using the Fabric Generator (FG)[l I ] and mapped onto several reconfigurable logic arrays. FG is a Java-based toolset that greatly accelerates construction of the fabrics from an abstract technology independent representation. Our experiments used technology-independent IEEE 32-bit floating point operators so that the design could be easily re-targeted. Experiments were performed using both non-pipelined and pipelined floating point modules. We present results for the Altera Excalibur ARM System on a Programmable Chip (SoPC), the Altera Strath EPlS80, and the Xilinx Virtex-N Pro 2VP.50. The best results obtained were 5.69 GFlops at 8OMHz(Altera Strath EPlS80), and 4.47 GFlops at 82 MHz (Xilinx Virtex-II Pro 2VF50). Assuming a lOWpower budget, these results compare very favorably to a 4Gjlop/40Wprocessing/power rate for a modern Pentium, suggesting that reconfigurable logic can achieve high performance at low power on jloating-point-intensivea pplications

The valence-fluctuating ground state of plutonium

A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. Our study reveals that the ground state of plutonium is governed by valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials.JRC.E.6-Actinide researc

Spin gap in the Quasi-One-Dimensional S=1/2 Antiferromagnet: Cu2(1,4-diazacycloheptane)2Cl4

Cu_{2}(1,4-diazacycloheptane)_{2}Cl_{4} contains double chains of spin 1/2 Cu^{2+} ions. We report ac susceptibility, specific heat, and inelastic neutron scattering measurements on this material. The magnetic susceptibility, $\chi(T)$, shows a rounded maximum at T = 8 K indicative of a low dimensional antiferromagnet with no zero field magnetic phase transition. We compare the $\chi(T)$ data to exact diagonalization results for various one dimensional spin Hamiltonians and find excellent agreement for a spin ladder with intra-rung coupling $J_1 = 1.143(3)$ meV and two mutually frustrating inter-rung interactions: $J_2 = 0.21(3)$ meV and $J_3 = 0.09(5)$ meV. The specific heat in zero field is exponentially activated with an activation energy $\Delta = 0.89(1)$ meV. A spin gap is also found through inelastic neutron scattering on powder samples which identify a band of magnetic excitations for $0.8 < \hbar\omega < 1.5$ meV. Using sum-rules we derive an expression for the dynamic spin correlation function associated with non-interacting propagating triplets in a spin ladder. The van-Hove singularities of such a model are not observed in our scattering data indicating that magnetic excitations in Cu_{2}(1,4-diazacycloheptane)_{2}Cl_{4} are more complicated. For magnetic fields above $H_{c1} \simeq 7.2$ T specific heat data versus temperature show anomalies indicating a phase transition to an ordered state below T = 1 K.Comment: 9 pages, 8 postscript figures, LaTeX, Submitted to PRB 8/4/97, e-mail Comments to [email protected]

Dynamics of Methane Trapped in C(60) Interstices

In order to understand the hindered rotational and vibrational dynamics of methane trapped in C{sub 60} interstices and to determine the structure around the interstitial site, they have carried out inelastic neutron scattering studies of the methane/C{sub 60} system. At temperatures of 20K and below, they observe inelastic peaks from rotational transitions of the CH{sub 4}. These transitions allow unambiguous assignment of the hindered rotational energy levels and a determination of the interaction potential. The appearance of two peaks for one of the J = 0{r_arrow}3 transitions implies the existence of two distinct kinds of interstitial sites and the measured transition energies suggest a rotational barrier of about 26 and 16 meV for these sites. Time-dependent changes in peak heights indicate slow t{sub 1/2} ({approx} 2.6 hrs) triplet{r_arrow}quintet nuclear spin conversion that necessarily accompanies the J = 1{r_arrow}0 rotational relaxation. They also have observed a sharp inelastic peak at 9.3 meV, which corresponds to a local vibrational mode of CH{sub 4} rattling in its cage at {approximately} 2.2 THz. Other peaks involving higher-energy vibrational excitations in CD{sub 4}/C{sub 60} correspond in energy to assigned peaks in the inelastic neutron scattering spectra of C{sub 60}, albeit sometimes with different intensities