Parametrization scheme with accuracy and transferability for tight-binding electronic structure calculations with extended Hückel approximation and molecular dynamics simulations

Journal of Molecular Modeling

Volumn 19, Issue 6, 2013, Pages 2363-2373

  Nishino, Shinya ^a   Fujiwara, Takeo ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

Charge self consistent scheme; Extended H ckel approximation; Ionic liquid PP13 TFSI; Tight binding molecular dynamics simulation

Indexed keywords

ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTRONICS; MOLECULAR DYNAMICS; PRIORITY JOURNAL; QUANTUM MECHANICS; SIMULATION;

EID: 84878759255     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-013-1767-2     Document Type: Article

References (30)

1. Hoffman R (1963) J Chem Phys 39:1397
2. Hoffman R (1964) J Chem Phys 40:2474
3. Hoffman R (1964) J Chem Phys 40:2745
4. Hoffman R (1964) J Chem Phys 40:2480
5. Wolfsberg M, Helmholz L (1952) J Chem Phys 20:837
6. Calzafferi G, Rytz R (1996) J Phys Chem 100:11122
7. Elstner M, Porezag D, Jungnickel G, Elsner J, Haugk M, Frauenheim T, Suhai S, Seifert G (1998) Phys Rev B 58:7260
8. Dewar MJS, Thiel W (1977) J Am Chem Soc 99:4899
9. Stewart J (1989) J Comp Chem 10(209):220
10. Cerdá J, Soria F (2000) Phys Rev B 61:7965
11. Nath K, Anderson AB (1990) Phys Rev B 41:5652
12. Tokuda H, Hayamizu K, Ishii K, Susan MABH, Watanabe M (2004) J Phys Chem B 108:16593
13. Tokuda H, Hayamizu K, Ishii K, Susan MABH, Watanabe M (2005) J Phys Chem B 109:6103
14. Abbott AP (2004) J Phys Chem 5:1242
15. Seki S, Kobayashi T, Kobayashi Y, Takaei K, Miyashiro H, Hayamizu K, Tsuzuki S, Mitsugi T, Umebayashi Y (2010) J Mol Liq 152:9
16. Pópolo TGD, Voth GA (2004) J Phys Chem B 108:1744
17. Borodin O, Smith GD (2006) J Phys Chem B 110:11481
18. Borodin O (2009) J Phys Chem B 113:11463
19. Bhargava BL, Balasubramanian S (2007) J Chem Phys 127:114510
20. Anderson AB (1975) J Chem Phys 62:1187
21. ELSES package is available at http://www.elses.jp
22. Hoshi T, Iguchi Y, Fujiwara T (2005) Phys Rev B72:075323
23. Iguchi Y, Hoshi T, Fujiwara T (2007) Phys Rev Lett 99:125507
24. Nishino S, Fujiwara T, Yamasaki H, Yamamoto S, Hoshi T (2012) Solid State Ionics 225:22
25. Frisch MJ et al (2009) Gaussian 09 Revision B 01. Gaussian, Inc, Wallingford
26. Paxton AT, Kohanoff JJ (2010) J Chem Phys 134:044130
27. Nicotera I, Oliviero C, Henderson WA, Appetecchi GB, Passerini SJ (2005) J Phys Chem B109:22814
28. S. Nishino, T. Fujiwara, H. Yamasaki, S. Yamamoto, S. Yamamoto, T. Hoshi (2011) The 62nd Annual Meeting of the International Society of Electrochemistry. Niigata, Japan
29. Momma K, Izumi F (2008) J Appl Crystallogr 41:653
30. Schaftenaar G, Noordik JH (2000) J Comput Aided Mol Des 14:123