FellowStanislav Komorovsky
Project NameMoving relativistic quantum chemistry out of the shadow: Relativistic paramagnetic NMR
Host organisationInstitute of Inorganic Chemistry
Duration of the project01.10.2016 - 31.12.2018

Abstract
The objective of the 4cPNMR project is to provide the scientific community with software (ReSpect program) capable of predicting paramagnetic Nuclear-Magnetic-Resonance (pNMR) spectra. The implemented quantum-chemical method will use relativistic four-component Dirac-Kohn-Sham (DKS) theory. The aim is to develop a program package, capable of accurate (relativistic) predictions of pNMR properties on chemically relevant paramagnetic systems with up to 200 atoms. An important property of paramagnetic systems is that in the presence of an external magnetic field, there is usually more than one thermally accessible state. Therefore any successful method for calculation of pNMR parameters must include an ensemble of both the Zeeman-split ground state and other low-lying excited states into consideration. Consequently, one of the main challenges of the project is the development of methods for calculating excited states in the framework of DKS theory. For this purpose, the methodology of time-dependent density-functional-theory (TDDFT) will be extended to the four-component relativistic domain. Another goal of the project is to fully exploit available computational power of the supercomputer centres. Thus special attention will be paid to improving the efficiency and parallelization of the developed code. To solve such problems is difficult since both theoretical and numerical problems in the relativistic domain are fundamentally different from those in non relativistic quantum chemistry. Successful completion of this project will allow applications on systems containing elements across the periodic table. F.e. experts in the field of nuclear waste disposal will receive a tool for predicting pNMR parameters, permitting studies without the need of expensive experiments. Another example is using TDDFT method for prediction of absorption and emission properties of organometallic complexes, helping to optimize optoelectronic devices such as organic light-emitting diodes.