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1.
1.S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010).
http://dx.doi.org/10.1063/1.3382344
2.
2.A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
http://dx.doi.org/10.1103/PhysRevLett.102.073005
3.
3.M. Dion, H. Rydberg, E. Schröder, D. Langreth, and B. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
http://dx.doi.org/10.1103/PhysRevLett.92.246401
4.
4.J. Klimeš, D. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011).
http://dx.doi.org/10.1103/PhysRevB.83.195131
5.
5.A. Tkatchenko, R. DiStasio, Jr., R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012).
http://dx.doi.org/10.1103/PhysRevLett.108.236402
6.
6.A. Ambrosetti, A. Reilly, R. DiStasio, Jr., and A. Tkatchenko, J. Chem. Phys. 140, 18 (2014).
http://dx.doi.org/10.1063/1.4865104
7.
7.A. Reilly and A. Tkatchenko, J. Phys. Chem. Lett. 4, 1028 (2013).
http://dx.doi.org/10.1021/jz400226x
8.
8.A. Reilly and A. Tkatchenko, Phys. Rev. Lett. 113, 055701 (2014).
http://dx.doi.org/10.1103/PhysRevLett.113.055701
9.
9.J. Brandenburg and S. Grimme, J. Phys. Chem. Lett. 5, 1785 (2014).
http://dx.doi.org/10.1021/jz500755u
10.
10.G. Mercurio, R. Maurer, W. Liu, S. Hagen, F. Leyssner, P. Tegeder, J. Meyer, A. Tkatchenko, S. Soubatch, K. Reuter, and F. Tautz, Phys. Rev. B 88, 035421 (2013).
http://dx.doi.org/10.1103/PhysRevB.88.035421
11.
11.R. Maurer, V. Ruiz, and A. Tkatchenko, J. Chem. Phys. 143, 102808 (2015).
http://dx.doi.org/10.1063/1.4922688
12.
12.A. Ambrosetti, D. Alfè, R. DiStasio, Jr., and A. Tkatchenko, J. Phys. Chem. Lett. 5, 849 (2014).
http://dx.doi.org/10.1021/jz402663k
13.
13.A. Michaelides, T. Martinez, A. Alavi, G. Kresse, and F. Manby, J. Chem. Phys. 143, 102601 (2015).
http://dx.doi.org/10.1063/1.4930182
14.
14.J. Pople, D. Santry, and G. Segal, J. Chem. Phys. 43, S129 (1965).
http://dx.doi.org/10.1063/1.1701475
15.
15.M. Dewar, E. Zoebisch, E. Healy, and J. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
http://dx.doi.org/10.1021/ja00299a024
16.
16.J. Stewart, J. Comput. Chem. 10, 209 (1989).
http://dx.doi.org/10.1002/jcc.540100208
17.
17.O. Sankey and D. Niklewski, Phys. Rev. B 40, 3979 (1989).
http://dx.doi.org/10.1103/PhysRevB.40.3979
18.
18.J. Lewis, K. Glaesemann, G. Voth, J. Fritsch, A. Demkov, J. Ortega, and O. Sankey, Phys. Rev. B 64, 195103 (2001).
http://dx.doi.org/10.1103/PhysRevB.64.195103
19.
19.D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, and R. Kaschner, Phys. Rev. B 51, 12947 (1995).
http://dx.doi.org/10.1103/PhysRevB.51.12947
20.
20.M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998).
http://dx.doi.org/10.1103/PhysRevB.58.7260
21.
21.T. Todorov, J. Phys. 13, 10125 (2001).
http://dx.doi.org/10.1088/0953-8984/13/45/302
22.
22.T. Niehaus, S. Suhai, F. Della Sala, P. Lugli, M. Elstner, G. Seifert, and T. Frauenheim, Phys. Rev. B 63, 085108 (2001).
http://dx.doi.org/10.1103/PhysRevB.63.085108
23.
23.C. Köhler, T. Frauenheim, B. Hourahine, G. Seifert, and M. Sternberg, J. Phys. Chem. A 111, 5622 (2007).
http://dx.doi.org/10.1021/jp068802p
24.
24.S. Grimme, J. Comput. Chem. 25, 1463 (2004).
http://dx.doi.org/10.1002/jcc.20078
25.
25.J. McNamara and I. Hillier, Phys. Chem. Chem. Phys. 9, 2362 (2007).
http://dx.doi.org/10.1039/b701890h
26.
26.M. Rapacioli, F. Spiegelman, D. Talbi, T. Mineva, A. Goursot, T. Heine, and G. Seifert, J. Chem. Phys. 130, 244304 (2009).
http://dx.doi.org/10.1063/1.3152882
27.
27.R. Petraglia, S. Steinmann, and C. Corminboeuf, Int. J. Quantum Chem. 115, 1265 (2015).
http://dx.doi.org/10.1002/qua.24887
28.
28.E. Johnson and A. Becke, J. Chem. Phys. 123, 024101 (2005).
http://dx.doi.org/10.1063/1.1949201
29.
29.P. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008).
http://dx.doi.org/10.1103/PhysRevLett.100.053002
30.
30.K. Berland, V. Cooper, K. Lee, E. Schröder, T. Thonhauser, P. Hyldgaard, and B. Lundqvist, Rep. Prog. Phys. 78, 066501 (2015).
http://dx.doi.org/10.1088/0034-4885/78/6/066501
31.
31.X. Chu and A. Dalgarno, J. Chem. Phys. 121, 4083 (2004).
http://dx.doi.org/10.1063/1.1779576
32.
32.T. Brinck, J. Murray, and P. Politzer, J. Chem. Phys. 98, 4305 (1993).
http://dx.doi.org/10.1063/1.465038
33.
33.F. Hirshfeld, Theor. Chim. Acta 44, 129 (1977).
http://dx.doi.org/10.1007/BF00549096
34.
34.T. Bereau and O. von Lilienfeld, J. Chem. Phys. 141, 034101 (2014).
http://dx.doi.org/10.1063/1.4885339
35.
35.See supplementary material at http://dx.doi.org/10.1063/1.4947214 for computational details, additional benchmark results, a summary of results on atoms-in-molecules partitioning with DFTB, and an archive containing benchmark structure data.[Supplementary Material]
36.
36.K. Miller and J. Savchik, J. Am. Chem. Soc. 101, 7206 (1979).
http://dx.doi.org/10.1021/ja00518a014
37.
37.K. No, K. Cho, M. Jhon, and H. Scheraga, J. Am. Chem. Soc. 115, 2005 (1993).
http://dx.doi.org/10.1021/ja00058a056
38.
38.E. Davidson, J. Chem. Phys. 46, 3320 (1967).
http://dx.doi.org/10.1063/1.1841219
39.
39.R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
http://dx.doi.org/10.1063/1.1740588
40.
40.D. J. Margoliash and W. J. Meath, J. Chem. Phys. 68, 1426 (1978).
http://dx.doi.org/10.1063/1.435963
41.
41.G. Zeiss and W. Meath, Mol. Phys. 33, 1155 (1977).
http://dx.doi.org/10.1080/00268977700100991
42.
42.J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
http://dx.doi.org/10.1103/PhysRevLett.77.3865
43.
43.M. Cole, D. Velegol, H.-Y. Kim, and A. Lucas, Mol. Simul. 35, 849 (2009).
http://dx.doi.org/10.1080/08927020902929794
44.
44.A. G. Donchev, J. Chem. Phys. 125, 074713 (2006).
http://dx.doi.org/10.1063/1.2337283
45.
45.V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Comput. Phys. Commun. 180, 2175 (2009).
http://dx.doi.org/10.1016/j.cpc.2009.06.022
46.
46.P. Koskinen and V. Mäkinen, Comput. Mater. Sci. 47, 237 (2009).
http://dx.doi.org/10.1016/j.commatsci.2009.07.013
47.
47.B. Aradi, B. Hourahine, and T. Frauenheim, J. Phys. Chem. A 111, 5678 (2007).
http://dx.doi.org/10.1021/jp070186p
48.
48.S. Bahn and K. Jacobsen, Comput. Sci. Eng. 4, 56 (2002).
http://dx.doi.org/10.1109/5992.998641
49.
49.E. McNellis, J. Meyer, and K. Reuter, Phys. Rev. B 80, 205414 (2009).
http://dx.doi.org/10.1103/PhysRevB.80.205414
50.
50.See www.fhi-berlin.mpg.de/~tkatchen/MBD for a standalone version of the MBD code; accessed 21 December 2015.
51.
51.P. Jurečka, J. Šponer, J. Černý, and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006).
http://dx.doi.org/10.1039/B600027D
52.
52.J. R̆ezáč, K. Riley, and P. Hobza, J. Chem. Theory Comput. 7, 2427 (2011).
http://dx.doi.org/10.1021/ct2002946
53.
53.A. Otero-de-la Roza and E. Johnson, J. Chem. Phys. 136, 174109 (2012).
http://dx.doi.org/10.1063/1.4705760
54.
54.A. Reilly and A. Tkatchenko, J. Chem. Phys. 139, 024705 (2013).
http://dx.doi.org/10.1063/1.4812819
55.
55.T. Risthaus and S. Grimme, J. Chem. Theory Comput. 9, 1580 (2013).
http://dx.doi.org/10.1021/ct301081n
56.
56.B. Axilrod and E. Teller, J. Chem. Phys. 11, 299 (1943).
http://dx.doi.org/10.1063/1.1723844
57.
57.Y. Muto, Proc. Phys.-Math Soc. Jpn 17, 629631 (1943).
58.
58.M. Blood-Forsythe, T. Markovich, R. DiStasio, Jr., R. Car, and A. Aspuru-Guzik, Chem. Sci. 7, 1712 (2016).
http://dx.doi.org/10.1039/C5SC03234B
59.
59.J. Lloyd, A. Papageorgiou, S. Fischer, S. Oh, Ö. Saglam, K. Diller, D. Duncan, F. Allegretti, F. Klappenberger, M. Stöhr, R. Maurer, K. Reuter, J. Reichert, and J. Barth, Nano Lett. 16, 1884 (2016).
http://dx.doi.org/10.1021/acs.nanolett.5b05026
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/content/aip/journal/jcp/144/15/10.1063/1.4947214
2016-04-19
2016-12-09

Abstract

We introduce a system-independent method to derive effective atomic C coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in electronic structure calculations without recourse to electron-density partitioning schemes and expands their applicability to semi-empirical methods and tight-binding Hamiltonians. We show that the accuracy of our method is with established electron-density partitioning based approaches in describing intermolecular C coefficients as well as dispersion energies of weakly bound molecular dimers, organic crystals, and supramolecular complexes. We showcase the utility of our approach by incorporation of the recently developed many-body dispersion method [Tkatchenko , Phys. Rev. Lett. , 236402 (2012)] into the semi-empirical density functional tight-binding method and propose the latter as a viable technique to study hybridorganic-inorganic interfaces.

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