Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …

We describe the formalism, as well as numerical and implementation issues behind
PARSEC–the pseudopotential algorithm for real‐space electronic structure calculations. Its …

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …

This is a revised edition of a book which appeared close to two decades ago. Someone
scrutinizing how the field has evolved in these two decades will make two interesting …

The problem of computing a small vertex separator in a graph arises in the context of
computing a good ordering for the parallel factorization of sparse, symmetric matrices. An …

The Kronecker product has a rich and very pleasing algebra that supports a wide range of
fast, elegant, and practical algorithms. Several trends in scientific computing suggest that …

In many large scale scientific or engineering computations, ranging from computing the
frequency response of a circuit to the earthquake response of a buildingto the energy levels …

This dissertation focuses on efficiently forming reduced-order models for large, linear
dynamic systems. Projections onto unions of Krylov subspaces lead to a class of reduced …

In this paper we propose a new method for the iterative computation of a few of the extremal
eigenvalues of a symmetric matrix and their associated eigenvectors. The method is based …

This paper sketches the main research developments in the area of computational methods
for eigenvalue problems during the 20th century. The earliest of such methods dates back to …