Random State Technology

We review and extend, in a self-contained way, the mathematical foundations of numerical simulation methods that are based on the use of random states. The power and versatility of this simulation technology is illustrated by calculations of physically relevant properties such as the density of states of large single particle systems, the specific heat, current-current correlations, density-density correlations, and electron spin resonance spectra of many-body systems. We explore a new field of applications of the random state technology by showing that it can be used to analyze numerical simulations and experiments that aim to realize quantum supremacy on a noisy intermediate-scale quantum processor. Additionally, we show that concepts of the random state technology prove useful in quantum information theory

Roadmap on Electronic Structure Codes in the Exascale Era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing