2 papers
cond-mat.mtrl-sci2025
Quantum Delocalization Enables Water Dissociation on Ru(0001)
Yu Cao, Jiantao Wang, Mingfeng Liu +7
We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizab…
cond-mat.mtrl-sci2024
Automated Workflow for Accurate High-Throughput GW Calculations
Lorenzo Varrassi, Florian Ellinger, Espen Flage-Larsen +4
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdep…