Events in Physics
Cedric Weber, Cavendish
Dynamical mean-field theory applied to linear scaling density functional theory
Interesting properties that are connected to quantum mechanics, such as magnetism, transport, and the effect of impurity atoms and disorder, and their relation to material design and energy needs are important for almost every branch of the industry. Density functional theory (DFT) was successful at making accurate predictions for many materials, in particular compounds which have a metallic behaviour. DFT combines high accuracy and moderate computational cost, but the computational effort of performing calculations with conventional DFT approaches is still non negligible and scales with the cube of the number of atoms. A recent optimised implementation of DFT was however shown to scale linearly with the number of atoms (ONETEP), and opened the route to large scale DFT calculations.
Nonetheless, one bottleneck of DFT and ONETEP , is that it fails at describing well some of the compounds where strong correlations are present, in particular because the computational scheme has to capture both the band-like character of the uncorrelated part of the compound and the Mott-like features emerging from the local strongly correlated centres. A recent progress has been made in this direction by the dynamical mean-field theory (DMFT), that allows to describe the two limits (metal and insulator) in a remarkable precise way when combined with DFT .
The ONETEP +DMFT implementation will be shortly discussed, and its applications illustrated by two examples: i) the interplay of Mott and Anderson localization within disordered Vanadium dioxide and ii) a typical biological molecular system, iron porphyrin, which plays an important biological function in human haemoglobin.
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Due to the implementation of a new UKRI funding system (TFS) there will be a fixed quarterly deadlines for some grants which would previously have been on open calls, this is to allow necessary system amendments and updates.
The first deadline after implementation will be 28th September 2023 and applies to those calls listed below:
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