Bounds on the PNOF5 natural geminal occupation numbers

Computational and Theoretical Chemistry

Volumn 1003, Issue , 2013, Pages 123-126

  Piris, M ^a,b  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b BASQUE FOUNDATION FOR SCIENCE   (Spain)

Author keywords

Density matrix functional theory; N representability; Natural geminals; Natural orbital functional theory; PNOF5; Reduced density matrices

Indexed keywords

EID: 84871729697     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.07.016     Document Type: Article

References (21)

1. Beste A., Runge K., Bartlett R. Ensuring N-representability: Coleman's algorithm. Chem. Phys. Lett. 2002, 355:263-269.
2. Casida M.E. Use of invariants in bounding 2-fermion reduced density matrix eigenvalues. Int. J. Quantum Chem. 1988, 33:53-60.
3. Coleman A.J. Structure of fermion density matrices. Rev. Mod. Phys. 1963, 35:668-687.
4. Coleman A.J. Kummer variety, geometry of N-representability, and phase transitions. Phys. Rev. A 2002, 66:022503.
5. Coleman A.J. N-representability. Reduced-Density-Matrix Mechanics: With Applications to Many-Electron Atoms and Molecules 2007, 3-9. John Wiley and Sons, Hoboken, New Jersey, USA, (Chapter 1). D.A. Mazziotti (Ed.).
6. Coleman A.J., Yukalov V.I. Reduced Density Matrices: Coulson's Challenge 2000, Springer, New York.
7. Erdahl R.M. Representability. Int. J. Quantum Chem. 1978, 13:697-718.
8. Garrod C., Percus J. Reduction of the N-Particle Variational Problem. J. Math. Phys. 1964, 5:1756-1776.
9. Husimi K. Some formal properties of the density matrix. Proc. Phys. Math. Soc. Jpn. 1940, 22:264-314.
10. D.A. Mazziotti, Structure of Fermionic Density Matrices: Complete N-representability Conditions, arXiv:1112.5866v1.
11. Mazziotti D.A. Two-electron reduced density matrix as the basic variable in many-electron quantum chemistry and physics. Chem. Rev. 2012, 112:244-262.
12. Piris M. A new approach for the two-electron cumulant in natural orbital. Int. J. Quantum Chem. 2006, 106:1093-1104.
13. Piris M. Natural orbital functional theory. Reduced-Density-Matrix Mechanics: With Applications to Many-Electron Atoms and Molecules 2007, 387-427. John Wiley and Sons, Hoboken, New Jersey, USA, (Chapter 14). D.A. Mazziotti (Ed.).
14. M. Piris, A natural orbital functional based on an explicit approach of the two-electron cumulant, Int. J. Quantum Chem. doi:10.1002/qua.24020.
15. Piris M., Lopez X., Ruipérez F., Matxain J.M., Ugalde J.M. A natural orbital functional for multiconfigurational states. J. Chem. Phys. 2011, 134(16):164102.
16. Piris M., Lopez X., Ugalde J.M. Dispersion interactions within the Piris natural orbital functional theory: the helium dimer. J. Chem. Phys. 2007, 126:214103.
17. Piris M., Matxain J.M., Lopez X., Ugalde J.M. Spin conserving natural orbital functional theory. J. Chem. Phys. 2009, 131:021102.
18. Piris M., Matxain J.M., Lopez X., Ugalde J.M. Communication: the role of the positivity N-representability conditions in natural orbital functional theory. J. Chem. Phys. 2010, 133:111101.
19. Piris M., Matxain J.M., Lopez X., Ugalde J.M. Communications: accurate description of atoms and molecules by natural orbital functional theory. J. Chem. Phys. 2010, 132:031103.
20. Rosina M. Historical introduction. Reduced-Density-Matrix Mechanics: With Applications to Many-Electron Atoms and Molecules 2007, 11-18. John Wiley and Sons, Hoboken, New Jersey, USA. D.A. Mazziotti (Ed.).
21. Sasaki F. Eigenvalues of fermion density matrices. Phys. Rev. 1965, 138:B1338-B1342.