Variational Quantum Chemistry Programs in JaqalPaq

We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.     

Near-wall model for boundary layer turbulence

The evolution of an intermittently created isolated three-dimensional turbulent eddy near a wall is followed in space and time on the assumption that its structure evolves on three separate time scales, a shear interaction one, a viscous one, and a nonlinear one. The large-time limit of the solution for the shear interaction stage shows many of the observed features of the near-wall turbulence structure such as the formation of shear layers, of streaks, and of streamwise vortices. It also provides initial conditions for the viscous and nonlinear stages showing viscous decay of convected structures and the possibility of a singularity in the nonlinear development. The eddy model is also used to construct a new model for the turbulent shear stress showing strong similarity to Prandtl's mixing-length model.     

X-ray microprobe of orbital alignment in strong-field ionized atoms

We have developed a synchrotron-based, time-resolved x-ray microprobe to investigate optical strong-field processes at intermediate intensities (10(14) - 10(15) W/cm2). This quantum-state specific probe has enabled the direct observation of orbital alignment in the residual ion produced by strong-field ionization of krypton atoms via resonant, polarized x-ray absorption. We found strong alignment to persist for a period long compared to the spin-orbit coupling time scale (6.2 fs). The observed degree of alignment can be explained by models that incorporate spin-orbit coupling. The methodology is applicable to a wide range of problems.     

Technical Reports: Time-Resolved Activities at the Advanced Photon Source Requiring the Pulsed Structure of the X-ray Beam

Scientific research in the time domain using the pulsed structure of the X-ray beams from a third-generation synchrotron source, such as the Advanced Photon Source (APS), has become a major interest among synchrotron users. The traditional material science, chemistry, and biology communities are getting an early glimpse of the potential impact of fast time-resolved X-ray studies. The scientific disciplines that have benefited from these studies include atomic and molecular physics, biology, chemical science, condensed matter physics, engineering science, environmental science, material science, and nuclear science. Technically, the turn-key-type femtosecond (fs) optical lasers with high peak power, used as pumps in many X-ray pump-probe experiments, have only recently become available.     

Probing unfolded acoustic phonons with X rays

Ultrafast laser excitation of an InGaAs/InAlAs superlattice (SL) creates coherent folded acoustic phonons that subsequently leak into the bulk (InP) substrate. Upon transmission, the phonons become "unfolded" into bulk modes and acquire a wave vector much larger than that of the light. We show that time-resolved x-ray diffraction is sensitive to this large-wave vector excitation in the substrate. Comparison with dynamical diffraction simulations of propagating strain supports our interpretation.     

Empirical dead‐time corrections for synchrotron sources

An experimental comparison of models for performing dead‐time corrections of photon‐counting detectors at synchrotron sources is presented. The performance of several detectors in the three operating modes of the Advanced Photon Source is systematically compared, with particular emphasis on asymmetric fill patterns. Several simple and well known correction formulas are evaluated. The results demonstrate the critical importance of detector speed and synchrotron fill pattern in selecting the proper dead‐time correction.