Van der Waals interactions in DFT made easy by wannier dunctions

Physical Review Letters

Volumn 100, Issue 5, 2008, Pages

  Silvestrelli, Pier Luigi ^a,b  

^a UNIVERSITY OF PADOVA   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; GRAPHITE; PROBLEM SOLVING; VAN DER WAALS FORCES;

BULK GRAPHITE; SEMIEMPIRICAL CHARACTER; VAN DER WAALS INTERACTIONS; WANNIER DUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 38949121770     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.100.053002     Document Type: Article

References (51)

1. See, for instance, W. Kohn, Y. Meir, and D.E. Makarov, Phys. Rev. Lett. 80, 4153 (1998). PRLTAO 0031-9007 10.1103/PhysRevLett.80.4153
2. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
3. K. Rapcewicz and N.W. Ashcroft, Phys. Rev. B PRBMDO 0163-1829 44, 4032 (1991). 10.1103/PhysRevB.44.4032
4. Y. Andersson, D.C. Langreth, and B.I. Lundqvist, Phys. Rev. Lett. 76, 102 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.76.102
5. E. Hult, Phys. Rev. B PRBMDO 0163-1829 59, 4708 (1999). 10.1103/PhysRevB.59.4708
6. J.F. Dobson and B.P. Dinte, Phys. Rev. Lett. 76, 1780 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.76.1780
7. M. Fuchs and X. Gonze, Phys. Rev. B PRBMDO 0163-1829 65, 235109 (2002). 10.1103/PhysRevB.65.235109
8. M. Dion, Phys. Rev. Lett. 92, 246401 (2004); PRLTAO 0031-9007 10.1103/PhysRevLett.92.246401
9. M. Dion Phys. Rev. Lett. 95, 109902(E) (2005); PRLTAO 0031-9007 10.1103/PhysRevLett.95.109902
10. S.D. Chakarova-Käck, Phys. Rev. Lett. 96, 146107 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.96.146107
11. T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys. 9, 3397 (2007). PPCPFQ 1463-9076 10.1039/b704725h
12. C. Douketis, J. Chem. Phys. 76, 3057 (1982); JCPSA6 0021-9606 10.1063/1.443345
13. R. LeSar, J. Phys. Chem. 88, 4272 (1984); JPCHAX 0022-3654 10.1021/j150663a017
14. M. Elstner, J. Chem. Phys. 114, 5149 (2001); JCPSA6 0021-9606 10.1063/1.1329889
15. U. Zimmerli, M. Parrinello, and P. Koumoutsakos, J. Chem. Phys. 120, 2693 (2004); JCPSA6 0021-9606 10.1063/1.1637034
16. F. Ortmann, F. Bechstedt, and W.G. Schmidt, Phys. Rev. B PRBMDO 0163-1829 73, 205101 (2006). 10.1103/PhysRevB.73.205101
17. X. Wu, J. Chem. Phys. 115, 8748 (2001). JCPSA6 0021-9606 10.1063/1.1412004
18. N. Marzari and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 56, 12847 (1997); 10.1103/PhysRevB.56.12847
19. P.L. Silvestrelli, Solid State Commun. SSCOA4 0038-1098 107, 7 (1998). 10.1016/S0038-1098(98)00175-6
20. The problem of electronic partitioning, even in large systems such as macromolecules, has already been addressed; see, for instance, D.G. Fedorov and K. Kitaura, J. Phys. Chem. A 111, 6904 (2007). JPCAFH 1089-5639 10.1021/jp0716740
21. S.F. Boys, Quantum Theory of Atoms, Molecules, and the Solid State, edited by, P.-O. Löwdin, (Academic Press, New York, 1966), p. 253;
22. R. Resta, J. Chem. Phys. 124, 104104 (2006). JCPSA6 0021-9606 10.1063/1.2176604
23. D. Vanderbilt and R.D. King-Smith, Phys. Rev. B PRBMDO 0163-1829 48, 4442 (1993); 10.1103/PhysRevB.48.4442
24. R. Resta, Europhys. Lett. 22, 133 (1993). EULEEJ 0295-5075 10.1209/0295-5075/22/2/010
25. R. Resta and S. Sorella, Phys. Rev. Lett. 82, 370 (1999); PRLTAO 0031-9007 10.1103/PhysRevLett.82.370
26. L. He and D. Vanderbilt, Phys. Rev. Lett. 86, 5341 (2001); PRLTAO 0031-9007 10.1103/PhysRevLett.86.5341
27. C. Brouder, Phys. Rev. Lett. 98, 046402 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.98.046402
28. J.O. Hirschfelder and P.O. Löwdin, Mol. Phys. 2, 229 (1959). MOPHAM 0026-8976 10.1080/00268975900100231
29. T.A. Halgren, J. Am. Chem. Soc. 114, 7827 (1992). JACSAT 0002-7863 10.1021/ja00046a032
30. S. Grimme, Org. Biomol. Chem. 5, 741 (2007). OBCRAK 1477-0520 10.1039/b615319b
31. J.G. Angyan, Phys. Rev. A 72, 012510 (2005). PLRAAN 1050-2947 10.1103/PhysRevA.72.012510
32. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985); PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
33. we have used the code CPMD developed by J. Hutter (1990-2006); http://www.cpmd.org/.
34. S. Baroni, http://www.pwscf.org/.
35. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998). PRLTAO 0031-9007 10.1103/PhysRevLett.80.890
36. T. Thonhauser, Phys. Rev. B PRBMDO 0163-1829 76, 125112 (2007). 10.1103/PhysRevB.76.125112
37. P.L. Silvestrelli (to be published).
38. J. Ogilview and F. Wang, J. Mol. Struct. 273, 277 (1992); JMOSB4 0022-2860 10.1016/0022-2860(92)87094-C
39. V. Aquilanti, J. Chem. Phys. 117, 615 (2002); JCPSA6 0021-9606 10.1063/1.1482696
40. X.-R. Chen, Phys. Rev. A 69, 034701 (2004); PLRAAN 1050-2947 10.1103/PhysRevA.69.034701
41. O.J. Jin, J. Chem. Phys. 113, 9051 (2000); JCPSA6 0021-9606 10.1063/1.1319997
42. M.J. Weida, J.M. Sperhac, and D.J. Nesbitt, J. Chem. Phys. 103, 7685 (1995); JCPSA6 0021-9606 10.1063/1.470291
43. A. Courty, J. Phys. Chem. A 102, 6590 (1998); JPCAFH 1089-5639 10.1021/jp980761c
44. S. Suzuki, Science 257, 942 (1992); SCIEAS 0036-8075 10.1126/science.257. 5072.942
45. R. Zacharia, H. Ulbricht, and T. Hertel, Phys. Rev. B PRBMDO 0163-1829 69, 155406 (2004); 10.1103/PhysRevB.69.155406
46. Y. Baskin and L. Meyer, Phys. Rev. 100, 544 (1955). PHRVAO 0031-899X 10.1103/PhysRev.100.544
47. M.H.K. Jafari, A. Maghari, and S. Shahbazian, Chem. Phys. 314, 249 (2005). CMPHC2 0301-0104 10.1016/j.chemphys.2005.03.009
48. R.L. Rowley and T. Pakkanen, J. Chem. Phys. 110, 3368 (1999). JCPSA6 0021-9606 10.1063/1.478203
49. O.A. von Lilienfeld, Phys. Rev. Lett. 93, 153004 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.93.153004
50. I. Adamovic and M.S. Gordon, Mol. Phys. 103, 379 (2005). MOPHAM 0026-8976 10.1080/00268970512331317246
51. A.A. Mostofi, http://www.wannier.org.