Molecular dynamics and light absorption: van der Waals spin density functional studies
Title: Molecular dynamics and light absorption: van der Waals spin density functional studies
DNr: SNIC 2014/11-15
Project Type: SNIC Large Compute
Principal Investigator: Per Hyldgaard <hyldgaar@chalmers.se>
Affiliation: Chalmers tekniska högskola
Duration: 2015-01-01 – 2016-01-01
Classification: 10304 10407 10302
Homepage: http://fy.chalmers.se/~hyldgaar/SNIC
Keywords:

Abstract

Our 2014 work has brought three important breakthroughs for our strictly nonempirical vdW-DF method: 1) documented general-materials ability for bulk/adsorption/molecules (via definition and coding of our consistent exchange version, vdW-DF-cx), 2) general-chemistry ability with performance that match or exceed PBE for both structure and atomization energies (via our definition/coding of the first rigorous van der Waals spin density density functional), and 3) scaling and dynamics capabilities (through nearly completed definitions of vdW-DF-cx-based classical molecular dynamics and our adiabatic vdW-DF formulation, as far as we know, the first nonlocal functional for time-dependent DFT). In this 12-month SNIC project we aim to leverage our progress for applications in molecular solar thermal storage systems and the loading and unloading of spin-polarized and spin-balanced fuels and pollutants in metal-organic and in covalent-organic frameworks. We also aim to continue our program on pollutant-cleaning using graphene oxide and active coal filters. Here we are exploring both the molecular bonding in athermodynamics formulation but also intends to start vdW-DF-cx based classical molecular dynamics to investigate the effects on the pollutant capture that arise from the presence of the surrounding water molecules.