Electronic structure theory for materials modeling
Title: Electronic structure theory for materials modeling
DNr: LiU-2019-26
Project Type: LiU Compute
Principal Investigator: Igor Abrikosov <igor.abrikosov@liu.se>
Affiliation: Linköpings universitet
Duration: 2019-06-25 – 2024-07-01
Classification: 10304
Homepage: https://liu.se/organisation/liu/ifm/teofy


Our group is among the most active users of HPC resources in Sweden. The research is coordinated by Igor Abrikosov Professor in Theoretical Physics at the Department of Physics, Chemistry and Biology (IFM). We are solving increasingly challenging tasks, shifting our focus towards more complex simulations. We use a broad range of computational approaches (molecular dynamics, Monte Carlo simulations, phonon calculations, etc.) in several high-profile scientific challenges. The major purpose of this local project is to provide immediate access to HPC resources for our group members for i) development purposes, ii) for determining, testing the memory needs and the computational efficiency of large scale parallel jobs or iii) for performing calculations including data post-processing runs. Structural relaxations with quantum mechanical electronic structure calculations based on density functional theory are performed on materials phases synthesized at high pressure and high temperature conditions. Electronic properties of 2D materials that are synthesized via etching of some elements, like Mxenes are investigated with the inclusion of van der Walls interaction. Ab-initio and classical molecular dynamics simulations are utilized to reveal the high temperature thermodynamic and mechanical behavior of materials for hard coating industry in the framework of FunMat-II competence center. With advanced density functional approximations we investigate defect engineering strategies in wide bandgap SiC. We develop the httk software package for high-throughput and automatic workflow computations and build a framework of topological data analysis targeting towards the needs of electronic structures simulations. Hybrid quantum-classical molecular dynamics approach is used to actively learn the configuration space of complex materials and machine learn the interatomic potential in complex materials. Due to our instant access to HPC we publish our results in world leading physical journals, such as Nature Material, Nature Communications or Physical Review Letters. The group consists of all our PhD students and senior members of Theoretical Physics at the Department of Physics, Chemistry and Biology (IFM), Linköping University (LiU). The research of Igor Abrikosov is well recognized in Sweden and internationally. He has more than 300 papers with more than 10000 citations and h-index 54. In 2007, he was awarded Göran Gustafsson Prize in Physics, perhaps the most prestigious national scientific prize in Sweden. In 2016 Igor Abrikosov was elected as a member of the Royal Swedish Academy of Sciences (KVA, class Physics).