As noted in Wikipedia, skin in the game refers to having 'incurred risk by being involved in
achieving a goal', where 'skin is a synecdoche for the person involved, and game is the …

Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

A simultaneously accurate and computationally efficient parametrization of the potential
energy surface of molecules and materials is a long-standing goal in the natural sciences …

Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …

As the push towards exascale hardware has increased the diversity of system architectures,
performance portability has become a critical aspect for scientific software. We describe the …

The gold-standard definition of the Direct Simulation Monte Carlo (DSMC) method is given
in the 1994 book by Bird [Molecular Gas Dynamics and the Direct Simulation of Gas Flows …

Abstract deal. II is a state-of-the-art finite element library focused on generality, dimension-
independent programming, parallelism, and extensibility. Herein, we outline its primary …

Modern high-performance computing systems are diverse, with hardware designs ranging
from homogeneous multi-core CPUs to GPU or FPGA accelerated systems. Achieving desir …

The design and implementation of a new framework for adaptive mesh refinement
calculations are described. It is intended primarily for applications in astrophysical fluid …

Reacting flow simulations for combustion applications require extensive computing
capabilities. Leveraging the AMReX library, the Pele suite of combustion simulation tools …