Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond

In this and a set of companion whitepapers, the USQCD Collaboration lays out a program of science and computing for lattice gauge theory. These whitepapers describe how calculation using lattice QCD (and other gauge theories) can aid the interpretation of ongoing and upcoming experiments in particle and nuclear physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers

Computing and deflating eigenvalues while solving multiple right hand side linear systems in Quantum Chromodynamics

We present a new algorithm that computes eigenvalues and eigenvectors of a Hermitian positive definite matrix while solving a linear system of equations with Conjugate Gradient (CG). Traditionally, all the CG iteration vectors could be saved and recombined through the eigenvectors of the tridiagonal projection matrix, which is equivalent theoretically to unrestarted Lanczos. Our algorithm capitalizes on the iteration vectors produced by CG to update only a small window of vectors that approximate the eigenvectors. While this window is restarted in a locally optimal way, the CG algorithm for the linear system is unaffected. Yet, in all our experiments, this small window converges to the required eigenvectors at a rate identical to unrestarted Lanczos. After the solution of the linear system, eigenvectors that have not accurately converged can be improved in an incremental fashion by solving additional linear systems. In this case, eigenvectors identified in earlier systems can be used to deflate, and thus accelerate, the convergence of subsequent systems. We have used this algorithm with excellent results in lattice QCD applications, where hundreds of right hand sides may be needed. Specifically, about 70 eigenvectors are obtained to full accuracy after solving 24 right hand sides. Deflating these from the large number of subsequent right hand sides removes the dreaded critical slowdown, where the conditioning of the matrix increases as the quark mass reaches a critical value. Our experiments show almost a constant number of iterations for our method, regardless of quark mass, and speedups of 8 over original CG for light quark masses.Comment: 22 pages, 26 eps figure

Weighted Trace-Penalty Minimization for Full Configuration Interaction

A novel unconstrained optimization model named weighted trace-penalty minimization (WTPM) is proposed to address the extreme eigenvalue problem arising from the Full Configuration Interaction (FCI) method. Theoretical analysis shows that the global minimizers of the WTPM objective function are the desired eigenvectors, rather than the eigenspace. Analyzing the condition number of the Hessian operator in detail contributes to the determination of a near-optimal weight matrix. With the sparse feature of FCI matrices in mind, the coordinate descent (CD) method is adapted to WTPM and results in WTPM-CD method. The reduction of computational and storage costs in each iteration shows the efficiency of the proposed algorithm. Finally, the numerical experiments demonstrate the capability to address large-scale FCI matrices