Andromeda: A Few-body Plane Wave Calculator

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2020

Authors

Jerke, Jonathan
Wu, Jackson
Poirier, Bill
Karwowski, Jacek

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At TACCSTER last year, a novel method of ours to solve the 3-body lithium problem was presented. Without finishing, the computation plateaued at -7.3 (of -7.4) Hartree on an L = 67 ^ 9 grid running on a single TACC Lonestar5 node for three months. We have now released a new version of the Andromeda code capable of embarrassingly parallel operations. This improvement followed from a significant speedup of half the process, namely the free and exact creation of the Hamiltonian quantum operators and their operation in Sums of Products form. Even though this does not speed up the vector decomposition process, which is still the rate-limiting step, we can now distribute processing per term-state combination across numerous computational resources to overcome this problem. In particular, any 2-body interaction quantum operator is now a summation of processes defined by separate 1-body matrices for the 2-body diagonal, 1-body diagonal, and off-diagonal aspects of the quantum operation. Thus, every core in a parallel process can individually initialize the Coulombic quantum operator, which allows embarrassingly parallel operations across several state vectors. The current release has integrated the TACC/launcher as a vehicle to handle parallel operations. Digitize your wave function with the most local representation of the plane-wave basis. Tackle strongly correlated problems with a spatial component separated, but fully multi-body, Sums-of-Products representation. Compute 3-body quantum physics with a powerful scripting interface. Discover something.

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