The Linear Response Function. - Vrije Universiteit Brussel

More documents

Recommendations

Info

AcknowledgementsProf. Frank De ProftProf. Paul W. Ayers (Mc Master University, Hamilton, Canada)Dr. Nick SablonTim FievezAcknowledgementsDr. P. Jaque ( Santiago, Chile)Dr. M. Torrent – Sucarrat (<strong>Brussel</strong>s, Girona)Prof. M. Sola (Girona)Fund for Scientific Research-Flanders (Belgium) (FWO)Pag.6-1-2012 38
A Comment on “the nearsightedness of electronic matter”W. Kohn, PRL, 76, 3168, 1996E. Prodan, W. Kohn, PNAS, 102, 11635, 2005• For systems of many electrons and at constant µ∆ρ(r 0 ) induced by ∆v(r’) no matter how large with r’ outside sphere with radius R aroundr 0 will always be smaller than a maximum magnitude ∆ρ→ maximum response of the electron density will decay monotonously as a function of R.⎛δρ( r)⎞Importance of softness kernel ⎜δv ( r') ⎟⎝ ⎠ µ• r’r'-r 0>> RNo numerical applications to atomic or molecular systems yetPag.6-1-2012 39
Page 1 and 2: The Linear Response Function.Paul G
Page 3 and 4: 1. Introduction : Chemical Concepts
Page 5 and 6: Conceptual DFT (R.G. Parr, W. Yang,
Page 7 and 8: Identification of two first derivat
Page 9 and 10: What about third order derivatives?
Page 11 and 12: What about the remaining second ord
Page 13 and 14: 2.2 Direct evaluation of the second
Page 15 and 16: An example H 2 COFukui function f +
Page 17 and 18: ? Visualisation /interpretation of
Page 19 and 20: 2.3 An Orbital based approach• Si
Page 21 and 22: H 2 OPresent methodO H1 H2O -1.76H
Page 23 and 24: 2.4 Inductive and mesomeric effects
Page 25 and 26: Substituted benzenes vs cyclohexane
Page 27 and 28: 2.5 The linear response function as
Page 29 and 30: Pag.6-1-2012 29• typical benzene-
Page 31 and 32: An application: inorganic ringsPag.
Page 33 and 34: Valence Bond StructuresX= NH, O, PH
Page 35 and 36: Related cases• Boroxine• s-trip
Page 37: 4. Conclusions• Conceptual DFT of

The Linear Response Function. - Vrije Universiteit Brussel

Create successful ePaper yourself

Delete template?

Save as template?