Citation: LIU Shubin. An Alternative Approach to Extend Levy Constrained Search in Fock Space to No Integer Electron Number in Density Functional Theory[J]. Acta Physico-Chimica Sinica, ;2018, 34(6): 561-562. doi: 10.3866/PKU.WHXB201712182 shu

An Alternative Approach to Extend Levy Constrained Search in Fock Space to No Integer Electron Number in Density Functional Theory

LIU Shubin

Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA

Author Bio: LIU Shubin, Email: shubin@email.unc.edu

1. [1]
  Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864. doi: 10.1103/PhysRev.136.B864 doi: 10.1103/PhysRev.136.B864
2. [2]
  Levy, M. Proc. Natl. Acad. Sci. USA 1979, 76, 6062. doi: 10.1073/pnas.76.12.6062 doi: 10.1073/pnas.76.12.6062
3. [3]
  Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L., Jr. Phys. Rev. Lett. 1982, 49, 1691. doi: 10.1103/PhysRevLett.49.1691 doi: 10.1103/PhysRevLett.49.1691
4. [4]
  Valone, S. M. J. Chem. Phys. 1980, 73, 4653. doi: 10.1063/1.440656 doi: 10.1063/1.440656
5. [5]
  Lieb, E. H. Int. J. Quantum Chem. 1983, 24, 243. doi: 10.1002/qua.560240302 doi: 10.1002/qua.560240302
6. [6]
  Ayers, P. W. Phys. Rev. A 2006, 73, 012513. doi: 10.1103/PhysRevA.73.012513 doi: 10.1103/PhysRevA.73.012513
7. [7]
  Yang, W. T.; Zhang, Y. K.; Ayers, P. W. Phys. Rev. Lett. 2000, 84, 5172. doi: 10.1103/PhysRevLett.84.5172 doi: 10.1103/PhysRevLett.84.5172
8. [8]
  Perdew, J. P.; Levy, M. Phys. Rev. B 1985, 31, 6264. doi: 10.1103/PhysRevB.31.6264 doi: 10.1103/PhysRevB.31.6264
9. [9]
  Levy, M.; Nagy, A. Phys. Rev. Lett. 1999, 83, 4361. doi: 10.1103/PhysRevLett.83.4361 doi: 10.1103/PhysRevLett.83.4361
10. [10]
  Levy, M.; Nagy, A. Phys. Rev. A 1999, 59, 1687. doi: 10.1103/PhysRevA.59.1687 doi: 10.1103/PhysRevA.59.1687
11. [11]
  Nagy, A.; Levy, M. Phys. Rev. A 2001, 63, 052502. doi: 10.1103/PhysRevA.63.052502 doi: 10.1103/PhysRevA.63.052502
12. [12]
  Nagy, A.; Levy, M.; Ayers, P. W. Time-Independent Theory for a Single Excited State. In Chemical Reactivity Theory: A Density Functional View; Chattaraj, P. K., Ed.; Taylor and Francis: Boca Raton, FL, USA, 2009; p. 121.
13. [13]
  Ayers, P. W.; Levy, M. Phys. Rev. A 2009, 80, 012508. doi: 10.1103/PhysRevA.80.012508 doi: 10.1103/PhysRevA.80.012508
14. [14]
  Ayers, P. W.; Nagy, A.; Levy, M. Phys. Rev. A 2012, 85, 042518. doi: 10.1103/PhysRevA.85.042518 doi: 10.1103/PhysRevA.85.042518
15. [15]
  Ayers, P. W.; Levy, M.; Nagy, A. J. Chem. Phys. 2015, 143 (19), 4. doi: 10.1063/1.4934963 doi: 10.1063/1.4934963
16. [16]
  Gorling, A. Phys. Rev. A 1999, 59, 3359. doi: 10.1103/PhysRevA.59.3359 doi: 10.1103/PhysRevA.59.3359
17. [17]
  Gorling, A. J. Chem. Phys. 2005, 123, 062203. doi: 10.1063/1.1904583 doi: 10.1063/1.1904583
18. [18]
  Theophilou, A. K. J. Phys. C 1979, 12, 5419. doi: 10.1088/0022-3719/12/24/013
19. [19]
  Gross, E. K. U.; Oliveira, L. N.; Kohn, W. Phys. Rev. A 1988, 37, 2809. doi: 10.1103/PhysRevA.37.2809 doi: 10.1103/PhysRevA.37.2809
20. [20]
  Oliveira, L. N.; Gross, E. K. U.; Kohn, W. Phys. Rev. A 1988, 37, 2821. doi: 10.1103/PhysRevA.37.2821 doi: 10.1103/PhysRevA.37.2821
21. [21]
  Ayers, P. W.; Levy, M. Acta Phys. -Chim. Sin. 2018, 34 (6), 625. doi: 10.3866/PKU.WHXB201711071 doi: 10.3866/PKU.WHXB201711071
22. [22]
  Levy, M.; Perdew, J. P. Phys. Rev. A 1985, 32, 2010. doi: 10.1103/PhysRevA.32.2010 doi: 10.1103/PhysRevA.32.2010
23. [23]
  Levy, M.; Perdew, J. P. NATO ASI Series, Series B 1985, 123, 11.
24. [24]
  Ayers, P. W. Ph.D. Disseration, University of North Carolina, Chapel Hill, NC, USA, 2001.
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