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Shikhar Shah

Publications and source records attributed to Shikhar Shah.

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Hybrid Digital-Analog Approximate Inverse Preconditioning for Krylov Methods

Analog in-memory computing enables highly parallel matrix-vector multiplications with reduced data movement, but the resulting operations are noisy, quantized, and affected by device- and circuit-level non-idealities. This paper studies approximate inverse preconditioning for Krylov subspace methods in a hybrid digital-analog setting. The digital host performs sparse products with the coefficient matrix and the precision-sensitive Krylov operations, while preconditioner applications are performed through analog crossbar matrix-vector multiplications. Since the realized preconditioner is inexact and application-dependent, the outer iteration is formulated as the flexible GMRES method. We show that analog execution changes the usual preconditioner design problem in the sense that a stronger digital preconditioner may be less effective after analog scaling, write noise, input/output perturbations, quantization, and clipping are taken into account. We compare various block Jacobi preconditioning schemes including exact block inverses, sparse approximate inverses, Monte Carlo approximate inverses (MCAI), damping, and nested block Jacobi schemes. Numerical experiments with realistic analog matrix-vector simulations show that analog-aware choices of block size, damping, MCAI construction accuracy, and nesting are important for robust convergence.

math.NA

Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In particular, we employ a cubic scaling formalism based on density functional perturbation theory that circumvents the calculation of the response function matrix, instead relying on the ability to compute its product with a vector through the solution of the associated Sternheimer linear systems. We develop a large-scale parallel implementation of this formalism using the subspace iteration method in conjunction with the spectral quadrature method, while employing the Kronecker product-based method for the application of the Coulomb operator and the conjugate orthogonal conjugate gradient method for the solution of the linear systems. We demonstrate convergence with respect to key parameters and verify the method's accuracy by comparing with planewave results. We show that the framework achieves good strong scaling to many thousands of processors, reducing the time to solution for a lithium hydride system with 128 electrons to around 150 seconds on 4608 processors.

physics.comp-ph