Ab initio quasiparticle energy calculations of Ge clusters using the GW approximation

Physical Review B - Condensed Matter and Materials Physics

Volumn 74, Issue 19, 2006, Pages

  Kikuchi, Erm ^a   Ishii, Soh ^a   Ohno, Kaoru ^a  

^a YOKOHAMA NATIONAL UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33751005588     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.195410     Document Type: Article

References (15)

1. C. Zhao and K. Balasubramanian, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1446027 116, 3690 (2002).
2. S. Ishii, K. Ohno, V. Kumar, and Y. Kawazoe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.195412 68, 195412 (2003).
3. C. Xu, T. R. Taylor, G. R. Burton, and M. Neumark, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475511 108, 1395 (1998).
4. E. F. Archibong and A. St-Amant, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476639 109, 962 (1998);
5. C. Zhao and K. Balasubramanian, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1386795 115, 3121 (2001), and references therein.
6. L. Hedin, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.139.A796 139, A796 (1965).
7. M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.1418 55, 1418 (1985).
8. S. Ishii, K. Ohno, Y. Kawazoe, and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.155104 63, 155104 (2001).
9. S. Ishii, K. Ohno, Y. Kawazoe, and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.245109 65, 245109 (2002).
10. GAUSSIAN 03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004.
11. G. Onida, L. Reining, R. W. Godby, R. DelSole, and W. Andreoni, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.75.818 75, 818 (1995).
12. F. Herman and S. Skillman, Atomic Structure Calculations (Prentice-Hall, Englewood Cliffs, NJ, 1963).
13. S. Yoshida and K. Fuke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479691 111, 3880 (1999).
14. G. R. Burton, C. Xu, C. C. Arnold, and D. M. Neumark, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471098 104, 2757 (1996).
15. The results of EnGWA for Gen (-) 0 were determined from the GWQPEs calculated for the geometry of anions, corrected by the total-energy difference δE=E (Gen (-) 0) -E (Gen) between two neutral systems Gen (-) 0 and Gen.