Electron response in the Rutgers-Chalmers van der Waals Density ...
Electron response in the Rutgers-Chalmers van der Waals Density ...
Electron response in the Rutgers-Chalmers van der Waals Density ...
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vdW-DF Presention Useful! Response e.g., for Molecular Assembly for Supramolecules (w. accel.)A superposition-of-fragment-density vdW-DF scheme?Harris-type philosophy and scheme ‘sfd-vdW-DF’; Limited effects of Coulomb, K<strong>in</strong>eticenergy — Ecnl is key, naturally handles charg<strong>in</strong>g, can be cost free w. real space code.−→ Classical-MD plus Ecnl for Molecular recognition ??? No, lacks n(r)−→ EMT* plus Ec nl for Molecular recognition ? . . .— or at least a Harris-type scheme plus start with Ecnl mapp<strong>in</strong>g.sfd-vdW-DF: KB/EL/ES/PH, arXiv:1303.3762; B-DNA-dimer vdW-DF mapp<strong>in</strong>g arXix:1304.yyyy.Per Hyldgaard
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