Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 24, 2011, Pages

  Müller, Carsten ^a   Usvyat, Denis ^b   Stoll, Hermann ^c  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b UNIVERSITY OF REGENSBURG   (Germany)

^c UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79961233793     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.245136     Document Type: Article

References (37)

1. K. Rociszewski, B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.60.7905 60, 7905 (1999).
2. K. Rociszewski, B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.5482 62, 5482 (2000). (Pubitemid 32332375)
3. A. Hermann and P. Schwerdtfeger, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3279303 131, 244508 (2009).
4. P. Schwerdtfeger, B. Assadollahzadeh, and A. Hermann, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.205111 82, 205111 (2010).
5. S. J. Nolan, P. J. Bygrave, N. L. Allan, and F. R. Manby, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/22/7/074201 22, 074201 (2010).
6. C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz, and D. Usvyat, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20975 29, 2113 (2008).
7. D. Usvyat, L. Maschio, C. Pisani, and M. Schütz, Z. Phys. Chem. 224, 441 (2010).
8. M. Marsman, A. Grüneis, J. Paier, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3126249 130, 184103 (2009).
9. A. Grüneis, M. Marsman, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3466765 133, 074107 (2010).
10. P. Y. Ayala, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1414369 115, 9698 (2001). (Pubitemid 33147330)
11. S. Casassa, M. Halo, and L. Maschio, J. Phys.: Conference Series JCPSA6 1742-6588 10.1088/1742-6596/117/1/012007 117, 012007 (2008).
12. J. Harl and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77. 045136 77, 045136 (2008).
13. O. G. Peterson, D. N. Batchelder, and R. O. Simmons, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.150.703 150, 703 (1966).
14. H. Stoll, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.46.6700 46, 6700 (1992).
15. H. Stoll, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(92)85587-Z 191, 548 (1992).
16. H. Stoll, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463415 97, 8449 (1992).
17. B. Paulus, Phys. Rep. PRPLCM 0370-1573 10.1016/j.physrep.2006.01.003 428, 1 (2006). (Pubitemid 43510106)
18. S. Boys and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 10.1080/ 00268977000101561 19, 553 (1970).
19. M. Schütz, G. Hetzer, and H.-J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479957 111, 5691 (1999).
20. M. Schütz, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b203994j 4, 3941 (2002).
21. M. Schütz and F. R. Manby, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b304550a 5, 3349 (2003).
22. A. Nicklass, M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.468948 102, 8942 (1995).
23. R. Dovesi, V. R. Saunders, R. 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 User's Manual (University of Torino, Torino, 2009).
24. L. Maschio, D. Usvyat, F. R. Manby, S. Casassa, C. Pisani, and M. Schütz, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.075101 76, 075101 (2007).
25. L. Maschio and D. Usvyat, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.073102 78, 073102 (2008).
26. M. Schütz, D. Usvyat, M. Lorenz, C. Pisani, L. Maschio, S. Casassa, and M. Halo, in Accurate Condensed-Phase Quantum Chemistry, Series: Computation in Chemistry, Vol. 27 (CRC Press, Boca Raton, 2010), Chap. 2.
27. D. E. Woon and T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464303 98, 1358 (1993).
28. C. Hättig, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b415208e 7, 59 (2005). (Pubitemid 40143827)
29. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, P. Celani, T. Korona, G. Rauhut, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A. W. Lloyd, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, and T. Thorsteinsson, computer code molpro, Version 2006.1, a package of ab initio programs, Cardiff University, Cardiff, and Universität Stuttgart, Stuttgart, 2006.
30. H.-J. Werner, P. J. Knowles, F. R. Manby, M. Schütz, P. Celani, G. Knizia, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklaß, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, and A. Wolf, computer code molpro, Version 2009.1, a package of ab initio programs, 2009 [http://www.molpro.net].
31. D. Usvyat, L. Maschio, F. R. Manby, S. Casassa, M. Schütz, and C. Pisani, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.075102 76, 075102 (2007).
32. L. A. Schwalbe, R. K. Crawford, H. H. Chen, and R. A. Aziz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.433701 66, 4493 (1977).
33. K. Rociszewski and B. Paulus, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66.092102 66, 092102 (2002).
34. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory (John Wiley and Sons, Chichester, 2000).
35. A. Heßelmann, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2905808 128, 144112 (2008). (Pubitemid 351537149)
36. A. J. Stone, The Theory of Intermolecular Forces (Clarendon Press, Oxford, 1996).
37. B. M. Axilrod and E. Teller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1723844 11, 299 (1943).