Surface passivation optimization using DIRECT

Journal of Computational Physics

Volumn 224, Issue 2, 2007, Pages 824-835

  Graf, Peter A ^a   Kim, Kwiseon ^a   Jones, Wesley B ^a   Wang, Lin Wang ^b  

^a NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Electronic structure; Global optimization; Nanostructure; Pseudopotentials; Surface passivation

Indexed keywords

GLOBAL OPTIMIZATION; NANOSTRUCTURES; PASSIVATION; STRUCTURAL OPTIMIZATION; WAVE FUNCTIONS;

A: NANOSTRUCTURES; ATOM POSITIONS; BINARY SEMICONDUCTORS; ELECTRONIC.STRUCTURE; EMPIRICAL PSEUDO-POTENTIAL; GLOBAL OPTIMISATION; OPTIMISATIONS; PASSIVANTS; PSEUDOPOTENTIALS; SURFACE PASSIVATION;

ELECTRONIC STRUCTURE;

EID: 34248525083     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2006.10.033     Document Type: Article

References (16)

1. Jones D.R., Perttunen C.D., and Stuckman B.E. J. Optimiz. Theory Appl. 79 1 (1993) 157
2. Zunger A. Phys. Stat. Sol. (b) 224 (2001) 727
3. Castrillo P., Hessman D., Pistol M.E., Anand S., Carlsson N., Seifert W., and Samuelson L. Appl. Phys. Lett. 67 (1995) 1905
4. Micic O.I., Curtis C.J., Jones K.M., Sprogue J.R., and Nozik A.J. J. Phys. Chem. 98 (1994) 4966
5. Micic O.I., Sprogue J.R., Lu Z.H., and Nozik A.J. Appl. Phys. Lett. 68 (1996) 3152
6. Wang L.W., and Zunger A. Phys. Rev. B 53 15 (1996) 9579
7. Fu H., and Zunger A. Phys. Rev. B 55 3 (1997) 1642
8. Huang X., Lindgren E., and Chelikowsky J.R. Phys. Rev. B 71 (2005) 165328
9. We use the definition v (q) ≡ ∫ v (r) exp (- i q · r) d r. Note this is a three dimensional integration.
10. Deb K. Evol. Comput. 7 3 (1999) 205
11. Wang L.-W., and Zunger A. J. Chem. Phys. 100 (1994) 2394
12. Canning A., Wang L.-W., Williamson A.J., and Zunger A. J. Comput. Phys. 160 (2000) 29
13. Kim K., Graf P.A., and Jones W.B. J. Comput. Phys. 208 (2005) 735
14. Eiben A.E., and Smith J.E. Introduction to Evolutionary Computing (2003), Springer
15. He J., Watson L., Ramakrishnan N., Shaffer C., Verstak S., Jian J., Bae K., and Tranter W. Comput. Optimiz. Appl. 23 (2002) 5
16. Humphrey W., Dalke A., and Schulten K. J. Molec. Graphics 14 1 (1996) 33