Research Articles
Breaking the Time Barrier: How Molecular Dynamics Simulations Achieve Ab Initio Accuracy
Explore recent breakthroughs in molecular dynamics simulations achieving ab initio accuracy through strong scaling on supercomputers and specialized hardware.
The Invisible Battle: How Water Slowly Dissolves Your Glass
Explore how ab initio computational methods reveal the atomic-scale battle between water and glass, and how this knowledge is driving the development of more durable glass technologies.
Computational Materials Science: From the Quantum World to Complex Materials
Explore how computational materials science uses ab initio and Monte Carlo methods to design revolutionary materials in digital laboratories.