Signatures of discontinuity in the exchange-correlation energy functional derived from the subband electronic structure of semiconductor quantum wells

Physical Review Letters

Volumn 98, Issue 6, 2007, Pages

  Rigamonti, S ^a   Proetto, C R ^a  

^a INSTITUTO BALSEIRO   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; ELECTRONIC STRUCTURE;

CORRELATION ENERGY; INTERSUBBAND ENERGY;

SEMICONDUCTOR QUANTUM WELLS;

EID: 33846877175     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.98.066806     Document Type: Article

References (19)

1. R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University, New York, 1989);
2. R.M. Dreizler and E.K.U. Gross, Density Functional Theory (Springer-Verlag, Berlin, 1990).
3. J. Tao, Phys. Rev. Lett. 91, 146401 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.91.146401
4. A.E. Mattsson, Science 298, 759 (2002). SCIEAS 0036-8075 10.1126/science.1077710
5. A. Görling and M. Levy, Phys. Rev. B PRBMDO 0163-1829 47, 13105 (1993); 10.1103/PhysRevB.47.13105
6. A. Görling M. Levy Phys. Rev. A 52, 4493 (1995). PLRAAN 1050-2947 10.1103/PhysRevA.52.4493
7. S. Rigamonti and C.R. Proetto, Phys. Rev. B PRBMDO 0163-1829 73, 235319 (2006). As the calculations of this work were restricted to the simpler 1S regime, none of the findings of the present Letter concerning the 1S→2S transition were considered. There is also an important difference from the technical point of view: the calculation of EcGL(2) in a situation with two (or more) occupied subbands is far more complicated and numerically demanding than the 1S case, due to the presence in the many-subband case of four Fermi disk intersecting integrals, whose numerical evaluation becomes quite involved. 10.1103/PhysRevB.73.235319
8. P. Mori-Sánchez, Q. Wu, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 123, 062204 (2005). 10.1063/1.1904584
9. H. Jiang and E. Engel, J. Chem. Phys. 123, 224102 (2005). JCPSA6 0021-9606 10.1063/1.2128674
10. D. Pines, Elementary Excitations in Solids (Benjamin, New York, 1964).
11. A.K. Rajagopal and J.C. Kimball, Phys. Rev. B PRBMDO 0163-1829 15, 2819 (1977); 10.1103/PhysRevB.15.2819
12. A. Isihara and L. Ioriatti, Phys. Rev. B PRBMDO 0163-1829 22, 214 (1980). 10.1103/PhysRevB.22.214
13. S. Rigamonti, C.R. Proetto, and F.A. Reboredo, Europhys. Lett. 70, 116 (2005). EULEEJ 0295-5075 10.1209/epl/i2004-10462-4
14. W.H. Press, Numerical Recipes (Cambridge University Press, New York, 1992).
15. A.R. Goñi, Phys. Rev. B PRBMDO 0163-1829 65, 121313(R) (2002). 10.1103/PhysRevB.65.121313
16. J.P. Perdew, Phys. Rev. Lett. 49, 1691 (1982). PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
17. J.P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983); PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884
18. L.J. Sham and M. Schlüter, Phys. Rev. Lett. 51, 1888 (1983). Note the similarity between Eq. 12 of the latter work for the semiconductor band-gap discontinuity, and our Eq. 8 for the discontinuity of the xc potential at the 1S→2S transition. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888
19. M. Grüning, A. Marini, and A. Rubio, J. Chem. Phys. 124, 154108 (2006). JCPSA6 0021-9606 10.1063/1.2189226