Seminar: “From Quantum Mechanics to Continuum Mechanics – a Finite Element Approach”

We are pleased to invite to to the seminar “From Quantum Mechanics to Continuum Mechanics – a Finite Element Approach”

Speaker: Dr. Denis Davydov

SEMINAR ABSTRACT:

The talk will focus on application of Finite Element method to various length scales, ranging from Quantum to Continuum Mechanics. First, we construct the basic framework for the link between the atomistic and the continuum worlds via averaging. A representative numerical simulation illustrates the application of this approach to nano-structures with surface energy. Then, this link is used to develop atomistic-to-continuum concurrent coupling strategies. Different mechanisms to pass the information from the atomistic domain to continuum are presented. Finally, recent results for two different real-space finite-element based solution techniques of density functional theory are presented. Namely, the h-adaptive parition-of-unity approach and a matrix-free implementation of the steepest descent minimization of energy using finite elements preconditioned with geometric multigrids. Implementation details including various parallelization models (MPI, multithreading, SIMD) using the deal.II library are presented.

SPEAKER INTRODUCTION:

denis-davydovDr. Denis Davydov graduated with a master degree in Applied Mathematics and Computer Science from Perm State Technical University in 2006. He moved to Czech Republic to do his PhD on “Visco-elasto-plastic properties of cement paste” under supervision of Prof. Milan Jirasek. Since 2011 he is a PostDoc on the Chair of Applied Mechanics at the University Erlangen-Nuremberg, Germany. Dr. Davydov is one of the developers of the Differential Equations Analysis Library (deal.II). He is mainly interested in application of the finite element method to quantum mechanics as well as various atomistic-to-continuum coupling strategies.

If you like to participate and for further information or questions, please Liliya Abaimova.

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