Beyond a Hartree-Fock description of crystalline solids: The case of lithium hydride

Theoretical Chemistry Accounts

Volumn 117, Issue 5-6, 2007, Pages 781-791

  Casassa, Silvia ^a   Halo, Migen ^a   Maschio, Lorenzo ^a   Roetti, Carla ^a   Pisani, Cesare ^a  

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

Crystalline solids; Density matrix; Lithium hydride; Local correlation; MP2

Indexed keywords

EID: 34247644434     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-006-0198-x     Document Type: Article

References (46)

1. Kristyán S, Pulay P (1994) Chem Phys Lett 229:175
2. Pisani C, Busso M, Capecchi G, Casassa S, Dovesi R, Maschio L, Zicovich-Wilson C, Schütz M (2005) J Chem Phys 122:094113
3. Pisani C, Dovesi R, Roetti C (1988) Hartree-Fock ab initio treatment of crystalline solids. Lecture notes in chemistry series, vol 48. Springer, Berlin Heidelberg New York
4. Dovesi R, Pisani C, Roetti C, Causà M, Saunders VR (1988) QCPE Program No. 577. Indiana University, Bloomington.
5. Saunders VR, Dovesi R, Roetti C, Orlando R, Zicovich-Wilson CM, Harrison NM, Doll K, Civalleri B, Bush IJ, D'Arco Ph, Llunell M (2003) CRYSTAL03 user's manual. Università di Torino, Torino
6. Dovesi R, Civalleri B, Orlando R, Roetti C, Saunders VR (2005) Rev Comp Chem 21:1
7. Pulay P (1983) Chem Phys Lett 100:151
8. Saeb S, Pulay P (1985) Chem Phys Lett 113:13
9. Pulay P, Saeb S, Meyer W (1984) J Chem Phys 81:1901
10. Werner H-.T, Knowles P.T, Schütz M (2002) MOLPRO, version 2002.6. A package of ab initio programs, http://www.molpro.net
11. Schütz M, Hetzer G, Werner H-J (1.999) J Chem Phys 111:5691
12. Schütz M, Lindh R, Werner H-J (1999) Mol Phys 96:719
13. Hampel C, Werner H-J (1996) J Chem Phys 104:6286
14. Schütz M (2000) J Chem Phys 113:9986
15. Johnson ER, DiLabio GA (2006) Chem Phys Lett 419:333
16. Grimme S (2003) J Chem Phys 11.8:9095
17. Grimme S (2004) J Comp Chem 25:1463
18. Jung Y, Lochan RC, Dutoi AD, Head-Gordon M (2004) J Chem Phys 121:9793
19. Pisani C, Casassa S, Maschio L (2006) Z Phys Chem 220:913
20. Zicovich-Wilson CM, Dovesi R, Saunders VR (2001) J Chem Phys 115:9708
21. Casassa S, Zicovich-Wilson C, Pisani C (2006) Theor Chem Acc. DOI 10.1007/s00214-006-0119-z
22. Boughton JW, Pulay P (1993) J Comput Chem 14:736
23. Werner H-J, Manby FR, Knowles PJ (2003) J Chem Phys 118:8149
24. Schütz M, Manby FR (2003) Phys Chem Chem Phys 5:3349
25. Maschio L, Usvjat D, Pisani C, Manby F, Casassa S, Schütz M (2006) Phys Rev B (submitted)
26. Usvjat D, Maschio L, Manby F, Schütz M, Casassa S, Pisani C (2006) Phys Rev B (submitted)
27. Weyrich W (1998) Quantum-mechanical ab initio calculation of the properties of crystalline materials. In: Pisani C (ed) Lecture notes in chemistry series, vol 67. Springer, Berlin Heidelberg New York
28. Islam AKMA (1993) Phys Status Sol B 180:9
29. Lebègue S, Alouani M, Arnaud B, Pickett WE (2003) Eur Lett 63:562
30. Calder RS, Cochran W, Griffiths D, Lowde DR (1962) J Phys Chem Sol 23:621
31. Pattison P, Weyrich W (1979) J Phys Chem Sol 40:213
32. Reed WA (1978) Phys Rev B 18:1986
33. Weyrich W, Asthalter T (1993) Z Naturforsch 48a:303
34. Dovesi R, Ermondi C, Ferrero E, Pisani C, Roetti C (1984) Phys Rev B 29:3591
35. Asthalter T, Weyrich W, Harker AH, Kunz AB, Orlando R, Pisani C (1992) Solid St Comm 83:725
36. Adams WH (1961) J Chem Phys 34:89
37. Gilbert TL (1972) Phys Rev A 6:580
38. Kunz AB, Klein DL (1978) Phys Rev B 17:4614
39. Boys SF, Bernardi F (1970) Mol Phys 19:553
40. Pretzel FE, Gritton GV, Rushing CC, Friauf RJ, Lewis WB, Waldstein P (1962) J Phys Chem Solids 23:325
41. Besson JM, Weill G, Hamel G, Nelmes RJ, Loveday JS, Hüll S (1992) Phys Rev B 45:2613
42. Murnaghan FD (1944) Proc Acad Sci USA 30:244
43. Roma G, Bertoni CM, Baroni S (1996) Sol St Comm 98:203
44. Vidal JP, Vidai-Valat G (1986) Acta Cryst B42:131
45. Bellaiche L, Kunc K (1997) Int J Quant Chem 61:647
46. Gillet JM, Becker PJ, Loupias G (1995) Acta Cryst A 51:405