Density driven delocalisation error
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1 Density driven delocalisation error Stephen G. Dale, Alberto Otero-de-la-Roza, Erin R. Johnson Department of Chemistry and Chemical Biology, University of California, Merced, 5200 North Lake Road, Merced, California 95343, USA Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 1 / 22
2 Classic Example Potential Energy Surface of H + 2 Relative energy (kcal/mol) HF B3LYP BLYP R (H H) + (Å) Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 2 / 22
3 Delocalization Error Approximation to the exact density functional over stabilize fractional charge. This phenomenon is known as: Delocalisation Error Charge Transfer Error Self Interaction Error Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 3 / 22
4 Motivation Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 4 / 22
5 Kevan Model Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 5 / 22
6 Model Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 6 / 22
7 Energy vs. Charge Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 7 / 22
8 Energy vs. Charge Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 8 / 22
9 Energy vs. Charge Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 9 / 22
10 Comparison with Real Data Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 10 / 22
11 Energy vs. Charge Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 11 / 22
12 Energy vs. Charge of different functionals Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 12 / 22
13 Fractional Charge and Functional Relationship LC ωpbe BHandHLYP B3LYP BLYP Atomic charge Relative Energy (ev) Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 13 / 22
14 Energy Errors Atom LC-ωPBE BHandLYP B3LYP BLYP q X E ct q X E ct q X E ct q X E ct Al C S E ct in kcal/mol Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 14 / 22
15 Preface Kevan Model Energy vs. Charge Density Effects Summary Extra Visualisation of Non-Covalent Interactions Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 15 / 22
16 Summary We can use splines to find the Energy vs. Charge nature of systems with delocalisation error. The concave nature of Energy vs. Charge can explain the extent of transfer between fragments. Charge is usually shared as evenly as possible. These errors are reflected in both energy measurements and observed properties of the system. Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 16 / 22
17 Acknowledgments Prof. Erin R. Johnson Dr. Albetro Otero-de-la-Roza Katherine Copenhagen Dr. Sarah Whittleton Matthew Christian Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 17 / 22
18 Acknowledgments Thank you all for listening Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 18 / 22
19 Preface Kevan Model Energy vs. Charge Density Effects Summary Extra NCI Plots of Electrides Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 19 / 22
20 Band Gap Plots (½ 0 0) (0 0 ½) (½ 0 0) (0 0 ½) (0 ½ ½) (½ 0 0) (½ ½ 0) (0 0 ½) (0 0 ½) Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 20 / 22
21 Preface Kevan Model Energy vs. Charge Density Effects Summary Extra Valence Densities Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 21 / 22
22 Preface Kevan Model Energy vs. Charge Density Effects Summary Extra Procrystal Densities Stephen G. Dale (UC Merced) Delocalisation Error 3rd March 22 / 22
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