Title:	Electronic structure theory for materials modeling
DNr:	LiU-compute-2024-23
Project Type:	LiU Compute
Principal Investigator:	Igor Abrikosov <igor.abrikosov@liu.se>
Affiliation:	Linköpings universitet
Duration:	2024-07-01 – 2025-07-01
Classification:	10304
Homepage:	https://liu.se/organisation/liu/ifm/teofy
Keywords:

Abstract

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 use a broad range of computational approaches (molecular dynamics, , machine learning, Monte Carlo simulations, phonon calculations, TDEP, etc.) in several high-profile scientific challenges. The major purpose of this local project is to provide immediate access to HPC resources for the group members for i) developing purposes, ii) for determining memory needs and computational efficiency of large scale jobs or iii) for performing small size calculations including data post-processing. We are developing python based workflows and building two unique databases; ADAQ for Automatic Defect Analysis and Qualification, and the hard coating alloy database HADB using high accuracy electronic structure simulations based on density functional theory. Along the OPTIMADE initiative , we develop the httk software package for high-throughput and automatic workflow computations to support our database activity. Large scale ab-initio and classical molecular dynamics simulations (VASP, QE and LAMMPS) are utilized to reveal the high temperature thermodynamic and plastic behavior of multicomponent materials for hard coating industry in the framework of FunMat-II competence center. We utilize machine learned interatomic potentials (VASP, MTP, Allegro) to explore atomic vibrations, dynamical and elastic properties of metastable materials synthesized in diamond anvil cell at high pressure and temperature. With dynamical mean field (DMFT) simulations we explore the physics of correlated electrons in newly synthesized rear-earth nitrides. Due to our instant access to HPC we can 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).