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ASCR Workshop on Quantum Computing for Science

Aspuru-Guzik, Alan A.; van Dam, Wim v.; Farhi, Edward F.; Gaitan, Frank G.; Humble, Travis S.; Jordan, Stephen J.; Landahl, Andrew J.; Love, Peter J.; Lucas, Robert F.; Preskill, John P.; Muller, Richard P.; Svore, Krysta S.; Wiebe, Nathan W.; Williams, Carl W.

This report details the findings of the DOE ASCR Workshop on Quantum Computing for Science that was organized to assess the viability of quantum computing technologies to meet the computational requirements of the DOE’s science and energy mission, and to identify the potential impact of quantum technologies. The workshop was held on February 17-18, 2015, in Bethesda, MD, to solicit input from members of the quantum computing community. The workshop considered models of quantum computation and programming environments, physical science applications relevant to DOE's science mission as well as quantum simulation, and applied mathematics topics including potential quantum algorithms for linear algebra, graph theory, and machine learning. This report summarizes these perspectives into an outlook on the opportunities for quantum computing to impact problems relevant to the DOE’s mission as well as the additional research required to bring quantum computing to the point where it can have such impact.

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TYPE Other Report YEAR 2015
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Beyond the local density approximation : improving density functional theory for high energy density physics applications

Modine, N.A.; Wright, Alan F.; Muller, Richard P.; Sears, Mark P.; Wills, Ann E.; Desjarlais, Michael P.

A finite temperature version of 'exact-exchange' density functional theory (EXX) has been implemented in Sandia's Socorro code. The method uses the optimized effective potential (OEP) formalism and an efficient gradient-based iterative minimization of the energy. The derivation of the gradient is based on the density matrix, simplifying the extension to finite temperatures. A stand-alone all-electron exact-exchange capability has been developed for testing exact exchange and compatible correlation functionals on small systems. Calculations of eigenvalues for the helium atom, beryllium atom, and the hydrogen molecule are reported, showing excellent agreement with highly converged quantumMonte Carlo calculations. Several approaches to the generation of pseudopotentials for use in EXX calculations have been examined and are discussed. The difficult problem of finding a correlation functional compatible with EXX has been studied and some initial findings are reported.

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TYPE SAND Report YEAR 2006
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Results 1–25 of 80
Results 1–25 of 80