nanoHUB will be intermittently unavailable due to scheduled host maintenance on Sunday, January 21st, 2018 from 7:00 am ET through 5:00 pm ET. All tool sessions will be expired when maintenance begins. We apologize for any inconvenience.
Find information on common issues.
Ask questions and find answers from other users.
Suggest a new site feature or improvement.
Check on status of your tickets.
IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management
02 Apr 2014 | Online Presentations | Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for...