Molecular light absorption: ground-state and time-dependent density functional exploration based on consistent-exchange vdW-DF and extensions
| Title: |
Molecular light absorption: ground-state and time-dependent density functional exploration based on consistent-exchange vdW-DF and extensions |
| DNr: |
SNIC 2015/1-459 |
| Project Type: |
SNIC Medium Compute |
| Principal Investigator: |
Per Hyldgaard <hyldgaar@chalmers.se> |
| Affiliation: |
Chalmers tekniska högskola |
| Duration: |
2016-01-01 – 2016-07-01 |
| Classification: |
10304 10407 10302 |
| Homepage: |
http://fy.chalmers.se/~hyldgaar/SNIC |
| Keywords: |
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Abstract
Our 2015 work has brought very significant progress for our strictly nonempirical vdW-DF method: 1) formulation and launching of a rigorous spin vdW-DF formulation (that reflect the physics picture), thus demonstrating that vdW-DF can simultaneously compete with PBE for molecular systems and with PBEsol for bulk systems, 2) documentation that our consistent-exchange vdW-DF-cx has the accuracy and transferability to account for phonon transport in (disordered) vdW-bound heterostructures, 3) demonstration that vdW-DF-cx can be successully bridged to BerkeleyGW spectroscopy studies that are then strictly first principles (giving insight on the important link between structure, binding, excitons -- and showing the vdW-DF-cx has the accucary and transferability to deliver for oligoacene molecular crystals), and 4) formulation of a portable and efficient library libvdwxc that makes our vdW-DF progress available with accurate evaluations in all codes that are compatible with Fourier transforming, including several TD-DFT codes. We are ready to launch the library and hence the first truly nonlocal TD-DFT calculations. We have also tested a first formulation of simple self-interaction corrected (SIC) vdW-DF-cx and of a vdW-DF-based hybrid. We propose to both complete the testing of the vdW-DF hybrid and extend the vdW-DF-SIC work. We also propose to leverage our new extended-vdW-DF tool bag for materials-characterization of a) molecular solar thermal storage systems, b) loading and unloading of spin-polarized and spin-balanced fuels and pollutants in metal-organic and in covalent-organic frameworks, c) defect formation, pollution trapping, and dna assembly in and on graphene-based systems, as well as d) studies of semi-conductor-organics charge-transfer processes in heterogeneous solar-cell systems.
