Electron response in the Rutgers-Chalmers van der Waals Density ...

vdW-DF Presention Useful! Response e.g., for Molecular Assembly for Supramolecules (w. accel.)Ideas for vdW-DF study of large (biomolecular) systems900E vdW−DF1 vdW−DF1nsc vs E sc900E vdW−DF2 vdW−DF2nsc vs E scE vdW−DF1 vdW−DF1sfd vs E scE vdW−DF2 vdW−DF2sfd vs E scE vdW−DF1 sc vs QCE vdW−DF2 sc vs QCInteraction energy (meV)600300Interaction energy (meV)60030000 300 600 900Interaction energy (meV)00 300 600 900Interaction energy (meV)Until 2007– we had no V xc and used a non-selfconsistent (nsc-)vdW-DF [in (03)/(04) vdW-DF papers]◮ Real-space evaluation of Ecnl is essentially cost free [for biomolecules at 1000+ cores].◮ Biomolecular vdW-DF promising yet all DFT suffer: kinetic-energy bottleneck.◮ Superposition-of-fragment-density “E vdW−DFsfd ” nsc* vdW-DF w. acceleration, for analysisKB, EL, ES, PH arXiv:1303.3762; unpubl.Per Hyldgaard