Title:	A guide for molecular energy solutions: extending the reach and leverage of consistent-exchange vdW-DF surveys
DNr:	SNIC 2016/10-12
Project Type:	SNIC Large Compute
Principal Investigator:	Per Hyldgaard <hyldgaar@chalmers.se>
Affiliation:	Chalmers tekniska högskola
Duration:	2016-07-01 – 2017-07-01
Classification:	10304 10407 10302
Homepage:	http://fy.chalmers.se/~hyldgaar/SNIC
Keywords:

Abstract

We apply to secure 2016-2017 computing resources for a systematic benchmarking of the hybrid and time-dependent-DFT extension that we have formulated for our Chalmers-Rutgers van der Waals density functional (vdW-DF). The overall purpose of the proposed research is trying to guide the search for molecular energy solutions, i.e., green technology. The specific systems that we intend to look at involves weak chemisorption of molecules in for example metal organic frameworks and graphitic systems (for pollution trapping and chemical-fuel storage), as well as a broad set of benchmark systems, now also taking a direction towards surfaces. In addition, we seek to further develop our hybrid extension of our consistent exchange vdW-DF-cx (as well as adiabatic vdW-DF-cx TD-DFT ) as tools for screening organics (and organics-oxides) for designing better solar-cell applications.