Sort by
Refine Your Search
-
organic radicals as novel charge transfer systems for use in fuel cells, electrolysers and batteries. Knowledge of computational modelling of materials/molecules using density functional theory (DFT) based
-
strongly recommended. • High Performance Computing. • Experience with High Throughput Calculations will be valued but it is not essential. • Previous knowledge of Density Functional Theory (DFT) and
-
to) SIESTA (www.siesta-project.org) and its TranSIESTA functionality. SIESTA is a multipurpose first-principles method and program, based on Density Functional Theory, which can be used to describe the atomic
-
Computing. · Experience with High Throughput Calculations will be valued but it is not essential. · Previous knowledge of Density Functional Theory (DFT) and experience with DFT codes will be very highly
-
build using molecular dynamics, the MACE foundation models and density functional theory. Main Tasks and responsibilities: AI4LSQUANT aims to accelerate quantum modelling by learning fast, accurate