Approaching the bulk limit with finite cluster calculations using local increments: The case of LiH

Journal of Chemical Physics

Volumn 136, Issue 7, 2012, Pages

  Stoll, Hermann ^a   Doll, Klaus ^b  

^a UNIVERSITY OF STUTTGART   (Germany)

^b UNIVERSITY OF ULM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; ATOMIC-ORBITAL BASIS; BULK COHESIVE ENERGIES; BULK-LIMIT; CLUSTER SIZES; FINITE CLUSTERS; HARTREE-FOCK; INTERMEDIATE STAGE; LOCAL ENERGY; ORBITALS;

QUANTUM CHEMISTRY;

CALCULATIONS;

EID: 84857525908     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3687003     Document Type: Article

References (32)

1. T. Helgaker, P. Jrgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, 2000).
2. C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock Ab-initio Treatment of Crystalline Systems, Lecture Notes in Chemistry Vol. 48 (Springer, Berlin, 1988).
3. M. Marsman, J. Paier, A. Stroppa, and G. Kresse, J. Phys.: Condens. Matter 20, 064201 (2008). 10.1088/0953-8984/20/6/064201 (Pubitemid 351622636)
4. H. Stoll, Phys. Rev. B 46, 6700 (1992). 10.1103/PhysRevB.46.6700
5. H. Stoll, B. Paulus, and P. Fulde, J. Chem. Phys. 123, 144108 (2005). 10.1063/1.2052708 (Pubitemid 41476704)
6. F. R. Manby, D. Alf, and M. J. Gillan, Phys. Chem. Chem. Phys. 8, 5178 (2006). 10.1039/b613676a
7. S. J. Nolan, M. J. Gillan, D. Alf, N. L. Allan, and F. R. Manby, Phys. Rev. B 80, 165109 (2009). 10.1103/PhysRevB.80.165109
8. C. Pisani, M. Busso, G. Capecchi, S. Casassa, R. Dovesi, L. Maschio, C. Zicovich-Wilson, and M. Schütz, J. Chem. Phys. 122, 094113 (2005). 10.1063/1.1857479 (Pubitemid 41042129)
9. M. Marsman, A. Grüneis, J. Paier, and G. Kresse, J. Chem. Phys. 130, 184103 (2009). 10.1063/1.3126249
10. A. Grüneis, G. H. Booth, M. Marsman, J. Spencer, A. Alavi, and G. Kresse, J. Chem. Theory Comput. 7, 2780 (2011). 10.1021/ct200263g
11. S. Fahy, X. W. Wang, and S. G. Louie, Phys. Rev. B 42, 3503 (1990). 10.1103/PhysRevB.42.3503
12. R. J. Needs, M. D. Towler, N. D. Drummond, and P. Lpez Ros, J. Phys.: Condens. Matter 22, 023201 (2010). 10.1088/0953-8984/22/2/023201
13. M. J. Gillan, D. Alf, S. de Gironcoli, and F. R. Manby, J. Comput. Chem. 29, 2098 (2008). 10.1002/jcc.21033
14. J. Paier, C. V. Diaconu, G. E. Scuseria, M. Guidon, J. VandeVondele, and J. Hutter, Phys. Rev. B 80, 174114 (2009). 10.1103/PhysRevB.80.174114
15. B. Civalleri, R. Orlando, C. M. Zicovich-Wilson, C. Roetti, V. R. Saunders, C. Pisani, and R. Dovesi, Phys. Rev. B 81, 106101 (2010). 10.1103/PhysRevB.81.106101
16. D. Usvyat, B. Civalleri, L. Maschio, R. Dovesi, C. Pisani, and M. Schütz, J. Chem. Phys. 134, 214105 (2011). 10.1063/1.3595514
17. S. J. Binnie, S. J. Nolan, N. D. Drummond, D. Alf, N. L. Allan, F. R. Manby, and M. J. Gillan, Phys. Rev. B 82, 165431 (2010). 10.1103/PhysRevB.82. 165431
18. C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz, and D. Usvyat, J. Comput. Chem. 29, 2113 (2008). 10.1002/jcc.20975
19. K. Doll, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B 52, 4842 (1995). 10.1103/PhysRevB.52.4842
20. K. Doll, M. Dolg, and H. Stoll, Phys. Rev. B 54, 13529 (1996). 10.1103/PhysRevB.54.13529
21. K. Doll and H. Stoll, Phys. Rev. B 56, 10121 (1997). 10.1103/PhysRevB.56. 10121
22. K. Doll and H. Stoll, Phys. Rev. B 57, 4327 (1998). 10.1103/PhysRevB.57. 4327
23. K. Doll, P. Pyykkö, and H. Stoll, J. Chem. Phys. 109, 2339 (1998). 10.1063/1.476801 (Pubitemid 128678114)
24. A. Shukla, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B 60, 5211 (1999). 10.1103/PhysRevB.60.5211
25. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
26. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz, Molpro: A general-purpose quantum chemistry program package., Comput. Mol. Sci. (in press). 10.1002/WCMS.82
27. H. M. Evjen, Phys. Rev. 39, 675 (1932). 10.1103/PhysRev.39.675
28. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
29. B. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning Jr., and A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011). 10.1007/s00214-010-0764-0
30. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997). 10.1063/1.473863
31. J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 296 (1960). 10.1103/RevModPhys.32.296
32. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, P. D'Arco, and M. Llunell, CRYSTAL09 Users Manual (University of Torino, Torino, 2009).