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Thermal transport of Li₃PS₄ solid electrolytes with ab initio accuracy
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been... -
Kapitza stabilization of quantum critical order
Dynamical perturbations modify the states of classical systems in surprising ways and give rise to important applications in science and technology. For example, Floquet... -
Improved wetting model for the prediction of topography and dimensionality of...
This code calculates the contact angle formed between a sessile drop of an arbitrarily defined liquid and a rough surface based on our improved Cassie-Baxter wetting model... -
Thermodynamics and dielectric response of BaTiO₃ by data-driven modeling
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate... -
AiiDA 1.0, a scalable computational infrastructure for automated reproducible...
The ever-growing availability of computing power and sustained development of advanced computational methods have contributed much to recent scientific progress. These...
