National Center for Computational Sciences

About: National Center for Computational Sciences is a based out in . It is known for research contribution in the topics: Massively parallel & Supernova. The organization has 131 authors who have published 270 publications receiving 7196 citations.

Cloud Quantum Computing of an Atomic Nucleus

Abstract: We report a quantum simulation of the deuteron binding energy on quantum processors accessed via cloud servers. We use a Hamiltonian from pionless effective field theory at leading order. We design a low-depth version of the unitary coupled-cluster ansatz, use the variational quantum eigensolver algorithm, and compute the binding energy to within a few percent. Our work is the first step towards scalable nuclear structure computations on a quantum processor via the cloud, and it sheds light on how to map scientific computing applications onto nascent quantum devices.

NWChem: Past, present, and future

Abstract: Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principle-driven methodologies to model complex chemical and materials processes. Over the past few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.

Three-dimensional Core-collapse Supernova Simulated Using a 15 M⊙ Progenitor

Abstract: We have performed ab initio neutrino radiation hydrodynamics simulations in three and two spatial dimensions (3D and 2D) of core-collapse supernovae from the same 15 M⊙ progenitor through 440 ms after core bounce. Both 3D and 2D models achieve explosions; however, the onset of explosion (shock revival) is delayed by ~100 ms in 3D relative to the 2D counterpart and the growth of the diagnostic explosion energy is slower. This is consistent with previously reported 3D simulations utilizing iron-core progenitors with dense mantles. In the ~100 ms before the onset of explosion, diagnostics of neutrino heating and turbulent kinetic energy favor earlier explosion in 2D. During the delay, the angular scale of convective plumes reaching the shock surface grows and explosion in 3D is ultimately lead by a single, large-angle plume, giving the expanding shock a directional orientation not dissimilar from those imposed by axial symmetry in 2D simulations. Finally, we posit that shock revival and explosion in the 3D simulation may be delayed until sufficiently large plumes form, whereas such plumes form more rapidly in 2D, permitting earlier explosions.