Quantum Monte Carlo methods for electronic structure of nanosystems

Israel Journal of Chemistry

Volumn 42, Issue 2-3, 2002, Pages 261-268

  Mitas, Lubos ^a  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

SILICON;

AB INITIO CALCULATION; ANALYTIC METHOD; ELECTRONICS; MONTE CARLO METHOD; NANOPARTICLE; QUANTUM MECHANICS; REVIEW; STRUCTURE ANALYSIS;

EID: 0038442844     PISSN: 00212148     EISSN: None     Source Type: Journal    
DOI: 10.1560/QRWB-75NV-MEL1-D124     Document Type: Review

References (46)

1. (1) (a) Schmidt, K.E.; Ceperley, D.M. In Monte Carlo Methods in Statistical Physics II; Binder, K., Ed.; Springer: Berlin, 1984; pp 279-355. (b) Ceperley, D.M.; Kalos, M.H. In Monte Carlo Methods in Statistical Physics; Binder, K., Ed.; Springer: Berlin, 1979; pp 145-194.
2. (a) Schmidt, K.E.; Ceperley, D.M. In Monte Carlo Methods in Statistical Physics II; Binder, K., Ed.; Springer: Berlin, 1984; pp 279-355. (b) Ceperley, D.M.; Kalos, M.H. In Monte Carlo Methods in Statistical Physics; Binder, K., Ed.; Springer: Berlin, 1979; pp 145-194.
3. Hammond, B.L.; Lester, W.A., Jr.; Reynolds, P.J. Monte Carlo Methods in Ab Initio Quantum Chemistry; World Scientific: Singapore, 1994.
4. Anderson, J.B. In Understanding Chemical Reactivity; Langhoff, S.R., Ed. ; Kluwer: Dordrecht, 1995; pp 1-45.
5. Ceperley D.M.; Mitas, L. In Quantum Monte Carlo Methods in Chemistry, Adv. Chem. Phys. Vol. XCIII, Prigogine I.; Rice, S.A., Eds.; Wiley: New York, 1996; pp 1-38.
6. Umrigar, C.J.; Wilson, K.G.; Wilkins, J.W. Phys. Rev. Lett. 1988, 60, 1719.
7. Foulkes, M.W.C.; Mitas, L.; Needs R.J.; Rajagopal, G. Rev. Mod. Phys. 2001, 73, 33-83.
8. Schmidt K.E.; Moskowitz, J.W. J. Chem. Phys. 1990, 93, 4172.
9. Fahy, S.; Wang, X.W.; Louie, S.G. Phys. Rev. 1990, B 42, 3503.
10. Ceperley, D.M.; Alder, B.J. Science 1986, 231, 555.
11. (10) (a) Umrigar, C.J.; Nightingale M.P.; Runge, K.J. J. Chem. Phys. 1993, 99, 2865. (b) Reynolds, P.J.; Ceperley, D.M.; Alder, B.J.; Lester, W.A.Jr. J. Chem. Phys. 1982, 77, 5593.
12. (a) Umrigar, C.J.; Nightingale M.P.; Runge, K.J. J. Chem. Phys. 1993, 99, 2865. (b) Reynolds, P.J.; Ceperley, D.M.; Alder, B.J.; Lester, W.A.Jr. J. Chem. Phys. 1982, 77, 5593.
13. Mitas, L. Comp. Phys. Commun. 1996, 97, 107.
14. Anderson, J.B. J. Chem. Phys. 1976, 65, 4121.
15. (13) (a) Hurley, M.M.; Christiansen, P.A. J. Chem. Phys. 1987, 86, 1069. (b) Hammond, B.L.; Reynolds, P.J.; Lester, W.A.Jr. J. Chem. Phys. 1987, 87, 1130.
16. (a) Hurley, M.M.; Christiansen, P.A. J. Chem. Phys. 1987, 86, 1069. (b) Hammond, B.L.; Reynolds, P.J.; Lester, W.A.Jr. J. Chem. Phys. 1987, 87, 1130.
17. Mitas, L.; Shirley, E.L.; Ceperley, D.M. J. Chem. Phys. 1991, 95, 3467.
18. Shirley, E.L.; Mitas, L.; Martin, R.M. Phys. Rev. 1991, B 44, 3395.
19. Mitas, L. Phys. Rev. 1994, A 49, 4411.
20. Mitas, L.; Martin, R.M. Phys. Rev. Lett. 1994, 72, 2438.
21. Grossman, J.C.; Mitas, L. Phys. Rev. Lett. 1995 74, 1323.
22. Mitas, L.; Grossman, J.C.; Stich, I.; Tobik, J. Phys. Rev. Lett. 2000, 84, 1479.
23. Grossman, J.C.; Mitas, L.; Raghavachari, K. Phys. Rev. Lett. 1995, 75, 3870.
24. Torelli, T.; Mitas, L. Phys. Rev. Lett. 2000, 85, 1702.
25. Grossman, J.C.; Mitas, L. Phys. Rev. Lett. 1997, 79, 4353.
26. Grossman, J.C.; Rohlfing, M.; Mitas, L.; Louie, S.G.; Cohen, M.L. Phys. Rev. Lett. 2001, 86, 472.
27. Tobik, J.; Stich, I.; Mitas, L. Int. J. Quantum Chem. 2001, 83, 86-95.
28. Ceperley, D.M. Rev. Mod. Phys. 1995, 67, 279.
29. Jarrold, M.F. J. Chem. Phys. 1995, 99, 11.
30. Mitas, L.; Therrien, J.; Twesten, R.; Belomoin, G.; Nayfeh, M.H. Appl. Phys. Lett. 2001, 78, 1918.
31. Belomoin, G.; Rogozhina, E.; Therrien, J.; Braun, P.V.; Abuhassan, L.; Nayfeh, M.H.; Wagner, L.; Mitas, L. Phys. Rev. 2002, B 65, 193406.
32. Therrien, J.; Belomoin, G.; Akcakir, O.; Barry, N.; Nayfeh, M.; Wagner, L.; Mitas, L. Appl. Phys. Lett. 2002, 80, 841.
33. (30) (a) Gagliardi, L.; Evangelisti, S.; Widmark, P.; Roos, B.O. Theor. Chim. Acta 1997, 97, 136. (b) Gagliardi, L.; Evangelisti, S.; Widmark, P.; Roos, B.O. J. Mol. Struct. (Theochem.) 1998, 428, 1. (c) Bliznyuk, A.A.; Shen, M.; Schaefer, H.F. III, Chem. Phys. Lett. 1992, 198, 249.
34. (a) Gagliardi, L.; Evangelisti, S.; Widmark, P.; Roos, B.O. Theor. Chim. Acta 1997, 97, 136. (b) Gagliardi, L.; Evangelisti, S.; Widmark, P.; Roos, B.O. J. Mol. Struct. (Theochem.) 1998, 428, 1. (c) Bliznyuk, A.A.; Shen, M.; Schaefer, H.F. III, Chem. Phys. Lett. 1992, 198, 249.
35. (a) Gagliardi, L.; Evangelisti, S.; Widmark, P.; Roos, B.O. Theor. Chim. Acta 1997, 97, 136. (b) Gagliardi, L.; Evangelisti, S.; Widmark, P.; Roos, B.O. J. Mol. Struct. (Theochem.) 1998, 428, 1. (c) Bliznyuk, A.A.; Shen, M.; Schaefer, H.F. III, Chem. Phys. Lett. 1992, 198, 249.
36. Bertini, L.; Mitas, L. J. Phys. Chem. 2002. Submitted.
37. Harkless, J.A.W.; Rodfriguez, J.H.; Mitas, L.; Lester, W.A.Jr. J. Chem. Phys. 2003, in press.
38. Wagner, L.K.; Mitas, L. Chem. Phys. Lett. Submitted.
39. Sen, P.; Mitas, L. In preparation.
40. (35) Baer, R.; Neuhauser, D. J. Chem. Phys. 2000, 112, 1679; 2000, 113, 473.
41. Baer, R.; Neuhauser, D. J. Chem. Phys. 2000, 112, 1679; 2000, 113, 473.
42. Enjalran, M.; Hebert, F.; Batrouni, G.G.; Scalettar, R.T.; Zhang, S. Phys. Rev. 2001, B 64, 184402.
43. Ho, K.M.; Shvartsburg, A.A.; Pan, B.; Lu, Z.Y.; Wang, C.Z.; Wacker, J.G. ; Fye, J.L.; Jarrold, M.F. Nature 1998, 392, 582.
44. Song, J.; Drabold, D.A.; Ulloa, S. Phys. Rev. B 1996, 53, 8042.
45. Mitas, L.; Grossman, J.C.; Stich, I.; Tobik, J. Phys. Rev. Lett. 2000, 84, 1479.
46. Taylor, P.R.; Martin, J.M.L. J. Phys. Chem. 1996, 100, 604.