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Thomas Young Centre (TYC) Mini symposium: Beyond ... (No replies)

TYCADMIN
4 years ago
TYCADMIN 4 years ago

TYC Mini symposium: Beyond density functional theory for predictive excitations

15:00 UTC, Thursday 2 December 2021

A description of the electronic excitations in materials and molecules is central to understanding the key optical, transport and reactive properties. While density functional theory often describes ground state energetics to reasonable accuracy, it will often more qualitatively fail in its description of these excitations, and therefore methodological development which can go beyond DFT is of central importance for a theorists toolkit. In this mini-symposium, we will hear from three researchers at the cutting edge of this field, developing approaches for 'Beyond density functional theory for predictive excitaitons': Neepa Maitra (Rutgers University), Marc Dvorak (Aalto University), Fillipp Furche (UC Irvine).

Quantum embedding for strongly-correlated systems - Marc Dvorak/Patrick Rinke - Aalto
Dispersion Size-Consistency - Filipp Furche - UCI
TDDFT for Photo-Excited Dynamics: Formulations to By-Pass Memory-Dependence - Neepa Maitra - Rutgers

https://www.thomasyoungcentre.org/events/mini-symposium-beyond-density-functional-theory-for-predictive-excitations/

The Thomas Young Centre remains a renowned London-based interdisciplinary research network which brings together a range of groups across the capital whose research involves materials and molecular modelling and theoretical chemistry.




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Ab initio (from electronic structure) calculation of complex processes in materials