-
1
-
-
36149015994
-
Structure of fermion density matrices
-
A.J. Coleman, Structure of fermion density matrices. Rev. Mod. Phys. 35, 668 (1963).
-
(1963)
Rev. Mod. Phys
, vol.35
, pp. 668
-
-
Coleman, A.J.1
-
2
-
-
0000647855
-
Reduction of the N-particle variational problem
-
C. Garrod and J. K. Percus, Reduction of the N-particle variational problem. J. Math. Phys. 5, 1756 (1964).
-
(1964)
J. Math. Phys
, vol.5
, pp. 1756
-
-
Garrod, C.1
Percus, J.K.2
-
3
-
-
0242295588
-
Uncertainty relations and reduced density matrices: Mapping many-body quantum mechanics onto four particles
-
D. A. Mazziotti and R. M. Erdahl, Uncertainty relations and reduced density matrices: mapping many-body quantum mechanics onto four particles. Phys. Rev. A 63, 042113 (2001).
-
(2001)
Phys. Rev. A
, vol.63
, pp. 042113
-
-
Mazziotti, D.A.1
Erdahl, R.M.2
-
5
-
-
1442282174
-
The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions
-
Z. Zhao, B. J. Braams, M. Fukuda, M. L. Overton, and J. K. Percus, The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions. J. Chem. Phys. 120, 2095-2104 (2004).
-
(2004)
J. Chem. Phys
, vol.120
, pp. 2095-2104
-
-
Zhao, Z.1
Braams, B.J.2
Fukuda, M.3
Overton, M.L.4
Percus, J.K.5
-
6
-
-
26944502647
-
Variational two-electron reduced-density-matrix theory: Partial 3-positivity conditions for N-representability
-
J. R. Hammond and D. A. Mazziotti, Variational two-electron reduced-density-matrix theory: partial 3-positivity conditions for N-representability. Phys. Rev. A 71, 062503 (2005).
-
(2005)
Phys. Rev. A
, vol.71
, pp. 062503
-
-
Hammond, J.R.1
Mazziotti, D.A.2
-
7
-
-
28844460348
-
2 condition through first-order semidefinite programming
-
2 condition through first-order semidefinite programming. Phys. Rev. A 72, 032510 (2005).
-
(2005)
Phys. Rev. A
, vol.72
, pp. 032510
-
-
Mazziotti, D.A.1
-
8
-
-
34247371835
-
Large-scale semidefinite programs in electronic structure calculation
-
in press
-
M. Fukuda, B. J. Braams, M. Nakata, M. L. Overton, J. K. Percus, M. Yamashita, and Z. Zhao, Large-scale semidefinite programs in electronic structure calculation. Math. Programming Ser B, in press.
-
Math. Programming Ser B
-
-
Fukuda, M.1
Braams, B.J.2
Nakata, M.3
Overton, M.L.4
Percus, J.K.5
Yamashita, M.6
Zhao, Z.7
-
9
-
-
0000648034
-
-
F. Weinhold and E. Bright Wilson, Jr., Reduced density matrices of atoms and molecules. II. On the N-representability problem. J. Chem. Phys. 47, 2298 (1967).
-
F. Weinhold and E. Bright Wilson, Jr., Reduced density matrices of atoms and molecules. II. On the N-representability problem. J. Chem. Phys. 47, 2298 (1967).
-
-
-
-
10
-
-
0001428632
-
Linear inequalities for density matrices II
-
W. B. McRae and E. R. Davidson, Linear inequalities for density matrices II. J. Math. Phys. 13, 1527 (1972).
-
(1972)
J. Math. Phys
, vol.13
, pp. 1527
-
-
McRae, W.B.1
Davidson, E.R.2
-
11
-
-
0000222913
-
Electron correlation
-
J. E. Mayer, Electron correlation. Phys. Rev. 100, 1579 (1955).
-
(1955)
Phys. Rev
, vol.100
, pp. 1579
-
-
Mayer, J.E.1
-
12
-
-
34247359065
-
Reduced density matrices: 1929-1989
-
R. M. Erdahl and V. H. Smith, Jr, eds, D. Reidel Publishing Company, Dordrecht
-
A. J. Coleman, Reduced density matrices: 1929-1989, in Density Matrices and Density Functionals, Proceedings of the A. John Coleman Symposium (R. M. Erdahl and V. H. Smith, Jr., eds.), D. Reidel Publishing Company, Dordrecht, 1987.
-
(1987)
Density Matrices and Density Functionals, Proceedings of the A. John Coleman Symposium
-
-
Coleman, A.J.1
-
13
-
-
1442347512
-
The variational calculation of reduced density matrices
-
M. Rosina and C. Garrod, The variational calculation of reduced density matrices. J. Comput. Phys. 18, 300 (1975).
-
(1975)
J. Comput. Phys
, vol.18
, pp. 300
-
-
Rosina, M.1
Garrod, C.2
-
14
-
-
0036536638
-
Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems
-
M. Nakata, M. Ehara, and H. Nakatsuji, Density matrix variational theory: application to the potential energy surfaces and strongly correlated systems. J. Chem. Phys. 116, 5432 (2002).
-
(2002)
J. Chem. Phys
, vol.116
, pp. 5432
-
-
Nakata, M.1
Ehara, M.2
Nakatsuji, H.3
-
15
-
-
33846681496
-
Density matrix variational theory: Strength of Weinhold-Wilson inequalities
-
Erkki J. Brändas and Eugene S. Kryachko, eds, Kluwer Academic, Norwell, MA
-
M. Nakata, M. Ehara, and H. Nakatsuji, Density matrix variational theory: strength of Weinhold-Wilson inequalities, in Fundamental World of Quantum Chemistry, Vol. I, (Erkki J. Brändas and Eugene S. Kryachko, eds.), Kluwer Academic, Norwell, MA, 2003.
-
(2003)
Fundamental World of Quantum Chemistry
, vol.1
-
-
Nakata, M.1
Ehara, M.2
Nakatsuji, H.3
-
17
-
-
0005314510
-
On linear characterizations of combinatorial optimization problems
-
R. M. Karp and C. H. Papadimitriou, On linear characterizations of combinatorial optimization problems. SIAM J. Comput. 11, 620 (1982).
-
(1982)
SIAM J. Comput
, vol.11
, pp. 620
-
-
Karp, R.M.1
Papadimitriou, C.H.2
-
18
-
-
0035872736
-
Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm
-
M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, and K. Fujisawa, Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm. J Chem. Phys. 114, 8282 (2001).
-
(2001)
J Chem. Phys
, vol.114
, pp. 8282
-
-
Nakata, M.1
Nakatsuji, H.2
Ehara, M.3
Fukuda, M.4
Nakata, K.5
Fujisawa, K.6
-
19
-
-
34247350363
-
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian 98, Revision A.9, Gaussian, Inc, Pittsburgh, PA, 1998
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian 98, Revision A.9, Gaussian, Inc., Pittsburgh, PA, 1998.
-
-
-
-
20
-
-
34247387944
-
-
http://www.emsl.pnl.gov/proj/crdb/.
-
-
-
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