Wannier-type atomic orbitals for periodic systems

Theoretical Chemistry Accounts

Volumn 114, Issue 1-3, 2005, Pages 19-28

  Evarestov, R A ^a   Smirnov, V P ^b   Usvyat, D E ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b ITMO UNIVERSITY   (Russian Federation)

Author keywords

Chemical bonding; Electronic structure; MgO; Perovskites; Population analysis; Rutile; Slab; Wannier functions

Indexed keywords

EID: 25144433783     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-005-0639-y     Document Type: Article

References (26)

1. Veryazov VA, Leko AV, Evarestov RA (1999) Phys Solid State 41:1286
2. Mayer I (1986) Int J Quantum Chem 29:73
3. Segall MD, Shah R, Pickard CJ, Payne MC, Dawson I (1996) Phys Rev B 54:16317
4. Lu WC, Wang CZ, Chan TL, Ruedenberg K, Ho KM (2004) Phys Rev B 70:041101
5. Smirnov VP, Evarestov RA, Usvyat DE (2002) Int J Quantum Chem 88:642
6. Evarestov RA, Usvyat DE, Smirnov VP (2003) Phys Solid State 45:459
7. Evarestov RA, Smirnov VP Usvyat DE (2003) Solid State Commun 127:423
8. Evarestov RA, Smirnov VP, Usvyat DE (2004) Int J Quantum Chem 96:95
9. Evarestov RA, Smirnov VP, Usvyat DE (2004) Phys Stat Sol (b) 241:R35
10. Evarestov RA, Smirnov VP (1997) Site symmetry in crystals: theory and applications, Springer series in solid state sciences. 2nd ed. Springer, Berlin Heidelberg New York Vol 108, 280 p
11. Dovesi R, Saunders VR, Roetti C, Causa M, Harrison NM, Orlando R, Apra E (1996) Crystal 95 User's Manual. Torino University, Torino
12. Hay PJ, Wadt WR (1984) J Chem Phys 82:270
13. Piskunov S, Heifets E, Eglitis R, Borstel G (2004) Comput Mater Sci 29:165
14. Monkhorst HJ, Pack JD (1976) Phys Rev B 13:5188
15. Veithen M, Gonze X, Chosez M (2002) Phys Rev B 66:235113
16. Payne MC (1992) Rev Mod Phys 64:1045
17. Durand P, Barthelat J (1975) Theor Chem Acta 38:283
18. CRYSTAL (2003) Web page. http://www.crystal.unito.it
19. Evarestov RA, Bandura AV (2004) Int J Quantum Chem 96:282
20. Sporkman B, Bross H (1994) Phys Rev B 49:10869
21. Marzari N, Vandebildt D (1997) Phys Rev B 56:12847
22. Zicovich-Wilson CM, Dovesi R, Saunders VR (2001) J Chem Phys 115:9708
23. Mayer I, Rather G, Suhai S (1998) Chem Phys Lett 293:81
24. Evarestov RA, Tupitsyn II (2002) Phys Sol State 44:1656
25. Bates SP, Kresse G, Gillan MG (1997) Surf Sci 385:386
26. Pisani C (2003) J Molec Struct (THEOCHEM) 621:141