Quantum Monte Carlo Calculations of Nanostructure Optical Gaps: Application to Silicon Quantum Dots

Physical Review Letters

Volumn 89, Issue 19, 2002, Pages

  Williamson, Andrew J ^a   Grossman, Jeffrey C ^a   Hood, Randolph Q ^a   Puzder, Aaron ^a   Galli, Giulia ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BINDING ENERGY; CALCULATIONS; COMPUTER SIMULATION; ELECTRONS; MONTE CARLO METHODS; NANOSTRUCTURED MATERIALS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SEMICONDUCTING SILICON; SEMICONDUCTOR QUANTUM DOTS;

BETHE SALPETER EQUATION; DENSITY FUNCTIONAL THEORY; EMPIRICAL PSEUDOPOTENTIAL BASED CALCULATIONS; EXCITED STATE; OPTICAL GAPS; QUANTUM MONTE CARLO CALCULATIONS; SILICON QUANTUM DOTS; SOFTWARE PACKAGE GAUSSIAN 98;

GROUND STATE;

EID: 0013318267     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.89.196803     Document Type: Article

References (28)

1. B. Delley and E.F. Steigmeier, Phys. Rev. B10.1103/PhysRevB.47.1397 47, 1397 (1993).
2. L.-W. Wang and Alex Zunger, J. Chem. Phys.JCPSA610.1063/1.466486 100, 2394 (1994).
3. S. Ogut, J.R. Chelikowsky, and S.G. Louie, Phys. Rev. Lett.10.1103/PhysRevLett.79.1770 79, 1770 (1997).
4. M. Rohlfing and S.G. Louie, Phys. Rev. Lett.10.1103/PhysRevLett.80.3320 80, 3320 (1998).
5. F.A. Reboredo, A. Franceschetti, and A. Zunger, Appl. Phys. Lett.10.1063/1.125205 75, 2972 (1999).
6. M.V. Wolkin et al, Phys. Rev. Lett.10.1103/PhysRevLett.82.197 82, 197 (1999).
7. C. Delerue, M. Lannoo, and G. Allan, Phys. Rev. Lett.10.1103/PhysRevLett.84.2457 84, 2457 (2000).
8. I. Vasiliev, S. Ogut, and J.R. Chelikowsky, Phys. Rev. Lett.10.1103/PhysRevLett.86.1813 86, 1813 (2001).
9. C.S. Garoufalis, A.D. Zdetsis, and S. Grimme, Phys. Rev. Lett.10.1103/PhysRevLett.87.276402 87, 276402 (2001).
10. A.J. Williamson, Randolph Q. Hood, and J.C. Grossman, Phys. Rev. Lett.10.1103/PhysRevLett.87.246406 87, 246406 (2001).
11. The code JEEP 1.8.0 (F.Gygi, Lawrence Livermore National Laboratory) was used.
12. M.J. Frisch et al, Gaussian 98, Revision A.7, Gaussian Inc., Pittsburgh, PA, 1998.
13. R.J. Needs, G. Rajagopal, M.D. Towler, P.R.C. Kent, and A.J. Williamson, CASINO version 1.0 User’s Manual, University of Cambridge, Cambridge, 2000.
14. W.M.C. Foulkes, L. Mitas, R.J. Needs, and G. Rajagopal, Rev. Mod. Phys.10.1103/RevModPhys.73.33 73, 33 (2001).
15. N. Marzari and D. Vanderbilt, Phys. Rev. B10.1103/PhysRevB.56.12847 56, 12?847 (1997).
16. W.M.C. Foulkes, R.Q. Hood, and R.J. Needs, Phys. Rev. B10.1103/PhysRevB.60.4558 60, 4558 (1999).
17. J.C. Grossman et al, Phys. Rev. Lett.10.1103/PhysRevLett.86.472 86, 472 (2001).
18. A.R. Porter, M.D. Towler, and R.J. Needs, Phys. Rev. B10.1103/PhysRevB.64.035320 64, 035320 (2001).
19. L. Mitas et al, Appl. Phys. Lett.10.1063/1.1356447 78, 1918 (2001).
20. A.J. Williamson et al Phys. Rev. B10.1103/PhysRevB.57.12140 57, 12?140 (1998).
21. M.E. Casida, in Recent Developments and Applications of Modern Density Functional Theory, Theoretical and Computational Chemistry, edited by J.M. Seminario (Elsevier Science, Amsterdam, 1996), Vol.�4, p.�391.
22. A. Franceschetti, L.W. Wang, and A. Zunger, Phys. Rev. Lett.10.1103/PhysRevLett.83.1269 83, 1269 (1999).
23. J.-Y. Raty (to be published).
24. L. Wagner et al, (to be published).
25. A.D. Becke, J. Chem. Phys.JCPSA610.1063/1.464913 98, 5648 (1993).
26. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys.JCPSA610.1063/1.463096 97, 2571 (1992).
27. J. Muscat, A. Wander, and N.M. Harrison, Chem. Phys. Lett.10.1016/S0009-2614(01)00616-9 342, 397 (2001).
28. A. Puzder et al, (to be published).