Natural orbital functional theory and pairing correlation effects in electron momentum density
作者： B. Barbiellini
DOI: 10.1063/1.4869587
关键词: Non-bonding orbital 、 Slater-type orbital 、 Density functional theory 、 Natural bond orbital 、 Quantum mechanics 、 Atomic physics 、 Orbital-free density functional theory 、 Molecular orbital 、 Physics 、 Valence bond theory 、 Molecular orbital theory
摘要: Occupation numbers of natural orbitals capture the physics strong electron correlations in momentum space. A Natural Orbital Density Functional Theory based on antisymmetrized geminal product provides these occupation and corresponding density. practical implementation this theory approximates by Kohn-Sham uses a mean-field approach to estimate pairing amplitudes leading corrections for independent particle model. The method is applied weakly doped $\mbox{La$_2$CuO$_4$}$.
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sci-hub.st 参考文章(53)
D. G. Hinks, H. Claus, P. D. Johnson, J. D. Rameau, T. E. Kidd, G. D. Gu, H.-B. Yang, Z.-H. Pan, Reconstructed Fermi Surface of Underdoped Bi 2 Sr 2 CaCu 2 O 8+δ Cuprate Superconductors Physical Review Letters. ,vol. 107, pp. 047003- 047003 ,(2011) , 10.1103/PHYSREVLETT.107.047003
D. Nissenbaum, L. Spanu, C. Attaccalite, B. Barbiellini, A. Bansil, Resonating-valence-bond ground state of lithium nanoclusters Physical Review B. ,vol. 79, pp. 035416- ,(2009) , 10.1103/PHYSREVB.79.035416
Simon Collinson, Melvin Jay, From Complexity to Simplicity Science. ,vol. 319, pp. 735- 736 ,(2008) , 10.1126/SCIENCE.1154320
H.-B. Yang, J. D. Rameau, Z.-H. Pan, G. D. Gu, P. D. Johnson, H. Claus, D. G. Hinks, T. E. Kidd, On the Reconstructed Fermi Surface in the Underdoped Cuprates Physical Review Letters. ,(2010) , 10.1103/PHYSREVLETT.107.047003
A. F. Bangura, J. D. Fletcher, A. Carrington, J. Levallois, M. Nardone, B. Vignolle, P. J. Heard, N. Doiron-Leyraud, D. LeBoeuf, L. Taillefer, S. Adachi, C. Proust, N. E. Hussey, Small Fermi surface pockets in underdoped high temperature superconductors: observation of Shubnikov-de Haas oscillations in YBa2Cu4O8. Physical Review Letters. ,vol. 100, pp. 047004- ,(2008) , 10.1103/PHYSREVLETT.100.047004
Andrea Damascelli, Zahid Hussain, Zhi-Xun Shen, Angle-resolved photoemission studies of the cuprate superconductors Reviews of Modern Physics. ,vol. 75, pp. 473- 541 ,(2003) , 10.1103/REVMODPHYS.75.473
T. Jarlborg, B. Barbiellini, R. S. Markiewicz, A. Bansil, Different doping from apical and planar oxygen vacancies in Ba 2 CuO 4 − δ and La 2 CuO 4 − δ : First-principles band structure calculations Physical Review B. ,vol. 86, pp. 235111- ,(2012) , 10.1103/PHYSREVB.86.235111
Cyril Jaudet, David Vignolles, Alain Audouard, Julien Levallois, D. LeBoeuf, Nicolas Doiron-Leyraud, B. Vignolle, M. Nardone, A. Zitouni, Ruixing Liang, D. A. Bonn, W. N. Hardy, Louis Taillefer, Cyril Proust, de Haas–van Alphen Oscillations in the Underdoped High-Temperature SuperconductorYBa2Cu3O6.5 Physical Review Letters. ,vol. 100, pp. 187005- 187005 ,(2008) , 10.1103/PHYSREVLETT.100.187005
PW Anderson, K Horigane, N Takeshita, CH Lee, The resonating valence bond state in La2CuO4 and superconductivity Science. ,vol. 235, pp. 1196- 1198 ,(1987) , 10.1126/SCIENCE.235.4793.1196
M. Piris, A Natural Orbital Functional Based on an Explicit Approach of the Two-Electron Cumulant International Journal of Quantum Chemistry. ,vol. 113, pp. 620- 630 ,(2013) , 10.1002/QUA.24020