Electronic: Method development for multiscale computations
By using multi-scale modeling one goes through several characteristic length and time scales in which different physical models of varying levels of theoretical sophistication are applied and tied together in such a way that information is passed between the levels. …
Electronic: Method development in studies of charge transport in organic materials
Ab-initio and semi-classical calculations are perfomed to investigate electronic structure, molecular structure and charge transport in organic crystals, polymers, and in bulk-heterojunction systems.
Electronic: Morphology and electro-optical properties of materials in solar cell
The interest for conjugated systems, which particular photo-physics characteristics emanate from the existence of a cloud of π electrons delocalized, is coming among others from the possibility to incorporate them as active components in a large range of optoelectronic devices, such as organic light emitting diodes , solar cells or photovoltaics , field effect transistor , and (bio)chemical sensors. …
Electronic: Multilayer parallelization of DALTON quantum chemistry program
The main objective of this project is to enhance the performance of the DALTON quantum chemistry program on modern high performance computer systems with multicore CPUs, and enable efficient computations of electronic structure and molecular properties in massively parallel runs (beyond 500 CPUs).
Electronic: Multiscale Modeling Methods for Biomolecules
The main objective of this project is to develop novel hybrid quantum mechanics/molecular mechanics (QM/MM) methods for computation of various spectroscopic properties of the biomolecules.
Electronic: Nucleation, stability and light-absorption of pollutant particles in the atmosphere and its climate implications
The impact of aerosols on climate can be categorized into direct and indirect effects. The direct effect includes scattering and absorption of radiation due to the presence of e.g. fossil fuel black carbon, while the indirect effect arises from modification of cloud properties such as albedo (reflectivity) induced by salts, inorganic acids and organic compounds that occur in atmosphere. …
Electronic: QMMM in the complex TDDFT representation
Since the development of the first organic solar cell in 1983 with a power conversion efficiency lower than 1% this area, also called plastic electronics, has grown and is growing today by leaps and bounds.
Electronic: Spin molecular electronics
A very intriguing prospect is to generalize the thermoelectric concept to spin voltages and spin currents. This leads to the so-called spin Seebeck effect, discovered in 2008. The fact that thermoelectric effects are spin dependent has been known for a very long time but research in the area has been impeded due to experimental difficulties. …
Electronic: Thermoelectric materials
Thermoelectric effects refer to the conversion of a temperature gradient to electric energy or vice versa. At the atomic scale, an applied temperature gradient causes charge carriers in the material to diffuse from the hot side to the cold side. As a result, a potential difference builds up. …
Electronic: Visualization tool for electronic structure calculations
Visualization tools are important not only for interpreting and presenting data, but also for analyzing problems and choosing strategy when approaching a complex problem. Together with Anders Ynnerman (Professor) at LiU, we aim at developing an electronic structure visualization table, in line with the by Ynnerman developed virtual autopsy table.