Theoretical modelling of electronic structure of complex oxides
Title: Theoretical modelling of electronic structure of complex oxides
SNIC Project: SNIC 2021/5-113
Project Type: SNIC Medium Compute
Principal Investigator: Valera Veryazov <>
Affiliation: Lunds universitet
Duration: 2021-03-01 – 2022-03-01
Classification: 10407 10403


Complex oxides are widely used materials in different applications. Many of them demonstrates catalytic properties, other used as a construction materials. The project includes study of electronic structure of various materials, containing transition metals oxides and similar compounds. Among the chemical systems, it is worth to mention cement-based materials, Metal-Organic Frameworks, and catalytic properties of oxide surfaces. The research involves a multiscale approach, which requires calculations performed within different software: CP2K (periodic DFT), and Molcas (ab initio electronic structure). In addition to applications, we plan to use SNIC facility to code development and improvements in MOLCAS code. In particular, development of new basis set for all elements in periodic table for using in relativistic multiconfigurational calculations, parallelization and efficient usage of I/O in Molcas, developing new benchmark suite for precise calculations of transition metal dimers. We also started a project, sponsored by eSSENCE, to construct special basis sets for the purpose of computation of X-ray spectra.