COOKIES: By using this website you agree that we can place Google Analytics Cookies on your device for performance monitoring. |

University of Cambridge > Talks.cam > Electronic Structure Discussion Group > Dynamical mean-field theory applied to linear scaling density functional theory

## Dynamical mean-field theory applied to linear scaling density functional theoryAdd to your list(s) Download to your calendar using vCal - Cedric Weber (TCM)
- Wednesday 09 May 2012, 11:00-11:40
- TCM Seminar Room, Cavendish Laboratory.
If you have a question about this talk, please contact Dr. Mike Towler. Phenomena 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. This talk is part of the Electronic Structure Discussion Group series. ## This talk is included in these lists:- All Cavendish Laboratory Seminars
- All Talks (aka the CURE list)
- CamBridgeSens
- CamTalks
- Centre for Health Leadership and Enterprise
- Combined TCM Seminars and TCM blackboard seminar listing
- DS list 1
- Electronic Structure Discussion Group
- Featured lists
- Lennard-Jones Centre
- Life Science Interface Seminars
- ME Seminar
- PMRFPS's
- School of Physical Sciences
- TCM Seminar Room, Cavendish Laboratory
- Thin Film Magnetic Talks
Note that ex-directory lists are not shown. |
## Other listsKeyser Group Seminar Computer Laboratory generic skills courses Maritime and Oceanic History Graduate Workshop## Other talksHorizontal transfer of antimicrobial resistance drives multi-species population level epidemics Cambridge - Corporate Finance Theory Symposium September 2017 - Day 2 Thermodynamics Isobe-Kakinuma model for water waves as a higher order shallow water approximation How Can NLP Help Cure Cancer? Cambridge-Lausanne Workshop 2018 - Day 1 |