A two-density approach to the general many-body problem and a proof of principle for small atoms and molecules

Preprint English OPEN
Pope, Thomas; Hofer, Werner;

An extended electron model fully recovers many of the experimental results of quantum mechanics while it avoids many of the pitfalls and remains generally free of paradoxes. The formulation of the many-body electronic problem here resembles the Kohn-Sham formulation of ... View more
  • References (14)
    14 references, page 1 of 2

    30Joachim Paier, Robin Hirschl, Martijn Marsman, and Georg Kresse. The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set. The Journal of chemical physics, 122(23):234102, 2005.

    31DR Hamann, M Schlu¨ ter, and C Chiang. Norm-conserving pseudopotentials. Physical Review Letters, 43(20):1494, 1979.

    32John P Perdew and Wang Yue. Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. Physical review B, 33(12):8800, 1986.

    33John A Pople, Peter MW Gill, and Benny G Johnson. Kohn-Sham density-functional theory within a finite basis set. Chemical physics letters, 199(6):557-560, 1992.

    34JA White and DM Bird. Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello totalenergy calculations. Physical Review B, 50(7):4954, 1994.

    35Ulf von Barth and Lars Hedin. A local exchange-correlation potential for the spin polarized case. i. Journal of Physics C: Solid State Physics, 5(13):1629, 1972.

    36H Eschrig and WE Pickett. Density functional theory of magnetic systems revisited. Solid state communications, 118(3):123-127, 2001.

    37Nikitas I Gidopoulos. Potential in spin-density-functional theory of noncollinear magnetism determined by the manyelectron ground state. Physical Review B, 75(13):134408, 2007.

    38M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, Jr. J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox. Gaussian09 Revision D.01, 2016. Gaussian Inc. Wallingford CT.

    39John Clarke Slater. The self-consistent field for molecules and solids, volume 4. McGraw-Hill, 1974.

  • Related Organizations (2)
  • Metrics
Share - Bookmark