Nonlocal van der Waals density functional made simple and efficient

Physical Review B - Condensed Matter and Materials Physics

Volumn 87, Issue 4, 2013, Pages

  Sabatini, Riccardo ^a   Gorni, Tommaso ^b,c   De Gironcoli, Stefano ^a,d  

^a SISSA   (Italy)

^b UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^c NATIONAL UNIVERSITY OF IRELAND   (Ireland)

^d IOM CNR LABORATORIO TASC   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84873151557     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.87.041108     Document Type: Article

References (45)

1. T. Thonhauser, A. Puzder, and D. C. Langreth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2189230 124, 164106 (2006);
2. S. Li, V. R. Cooper, T. Thonhauser, A. Puzder, and D. C. Langreth, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp801693p 112, 9031 (2008);
3. J. Hooper, V. R. Cooper, T. Thonhauser, N. A. Romero, F. Zerilli, and D. C. Langreth, Chem. Phys. Chem. CPCHFT 1439-4235 10.1002/cphc.200700715 9, 891 (2008).
4. J. Kleis, B. I. Lundqvist, D. C. Langreth, and E. Schröder, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.100201 76, 100201 (2007).
5. H. Rydberg, M. Dion, N. Jacobson, E. Schröder, P. Hyldgaard, S. I. Simak, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.126402 91, 126402 (2003).
6. V. R. Cooper, T. Thonhauser, A. Puzder, E. Schröder, B. I. Lundqvist, and D. C. Langreth, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja0761941 130, 1304 (2008). (Pubitemid 351171009)
7. B. Kolb and T. Thonhauser, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.045116 84, 045116 (2011).
8. P. Sony, P. Puschnig, D. Nabok, and C. Ambrosch-Draxl, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.176401 99, 176401 (2007); (Pubitemid 350015159)
9. M. Mura, A. Gulans, T. Thonhauser, and L. Kantorovich, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b920121a 12, 4759 (2010).
10. Richard M. Martin, Electronic Structure (Cambridge University Press, Cambridge, 2004).
11. P. Jurečka, J. Šponer, J. Černý, and P. Hozba, Phys. Chem. Chem. Phys. 10.1039/b600027d 8, 1985 (2006).
12. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3382344 132, 154104 (2010).
13. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.073005 102, 073005 (2009).
14. S. N. Steinmann and C. Corminboeuf, J. Chem. Theory Comput. 1549-9618 10.1021/ct1001494 6, 1990 (2010), and references therein.
15. N. Marom, A. Tkatchenko, M. Rossi, V. V. Gobre, O. Hod, M. Scheffler, and L. Kronik, J. Chem. Theory and Comp. 1549-9618 10.1021/ct2005616 7, 3944 (2011).
16. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.246401 92, 246401 (2004);
17. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.109902 95, 109902 (E) (2005). (Pubitemid 41505817)
18. T. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D. C. Langreth, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.125112 76, 125112 (2007).
19. K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.081101 82, 081101 (R) (2010).
20. V. R. Cooper, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.161104 81, 161104 (2010).
21. O. A. Vydrov, Q. Wu, and T. van Voorhis, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2948400 129, 014106 (2008);
22. O. A. Vydrov and T. Van Voorhis, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.063004 103, 063004 (2009).
23. O. A. Vydrov and T. van Voorhis, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3521275 133, 244103 (2010).
24. W. Kohn, Y. Meir, and D. E. Makarov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.4153 80, 4153 (1998).
25. G. D. Mahan and R. K. Subbaswamy, Local Density Theory of Polarizability (Plenum Press, New York, 1990), Chap. 4.3.
26. R. J. Bell and I. J. Zucker, Rare Gas Solids (Academic Press, New York, 1976), Chap. 2.
27. D. C. Langreth and J. P. Perdew, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(75)90618-3 17, 1425 (1976);
28. D. C. Langreth and J. P. Perdew, Phys. Rev. B 1098-0121 10.1103/PhysRevB.15.2884 15, 2884 (1977).
29. W. Hujo and S. Grimme, J. Chem. Theory Comput. 1549-9618 10.1021/ct200644w 7, 3866 (2011).
30. G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.096102 103, 096102 (2009).
31. P. Giannozzi, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
32. R. Sabatini, E. Küçükbenli, B. Kolb, T. Thonhauser, and S. de Gironcoli, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/24/42/ 424209 24, 424209 (2012).
33. É. D. Murray, K. Lee, and D. C. Langreth, J. Chem. Theory Comput. 1549-9618 10.1021/ct900365q 5, 2754 (2009).
34. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.45.13244 45, 13244 (1992).
35. We used ultrasoft pseudopotentials input data from the pslibrary project, generated with the density functionals suggested in Ref.. A kinetic energy cutoff of 80 Ry and a charge density cutoff of 560 Ry are used to achieve good energy convergence, and we used a periodic cubic cell of 20 Å to ensure the molecules were far apart from their periodic replicas.
36. A. A. Adllan and A. Dal Corso, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/23/42/425501 23, 425501 (2011).
37. R. Podeszwa, K. Patkowski, and K. Szalewicz, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b926808a 12, 5974 (2010).
38. T. Takatani, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3378024 132, 144104 (2010).
39. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.87.041108 for rVV10 binding energies in set S22 compared with other techniques.
40. H. V. Nguyen and G. Galli, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3299247 132, 044109 (2010).
41. R. A. Aziz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466051 99, 4518 (1993).
42. J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.195131 83, 195131 (2011).
43. Ze Liu, Jefferson Zhe Liu, Yao Cheng, Zhihong Li, Li Wang, and Quanshui Zheng, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.205418 85, 205418 (2012).
44. R. Zacharia, H. Ulbricht, and T. Hertel, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69.155406 69, 155406 (2004).
45. L. X. Benedict, N. G. Chopra, M. L. Cohen, A. Zettl, S. G. Louie, and V. H. Crespi, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)01466-8 286, 490 (1998).