The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions.
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[1] A. J. Coleman. THE STRUCTURE OF FERMION DENSITY MATRICES , 1963 .
[2] J. Percus,et al. Reduction of the N‐Particle Variational Problem , 1964 .
[3] F. Weinhold,et al. Reduced Density Matrices of Atoms and Molecules. II. On the N‐Representability Problem , 1967 .
[4] E. Davidson. Linear Inequalities for Density Matrices , 1969 .
[5] Lower-bound method for atomic calculations , 1970 .
[6] Strength of the G-matrix condition in the reduced-density-matrix variational principle , 1974 .
[7] The particle-hole states in some light nuclei calculated with the two-body density matrix of the ground states , 1975 .
[8] The variational calculation of reduced density matrices , 1975 .
[9] The variational approach to the density matrix for light nuclei , 1975 .
[10] H. Nakatsuji. Equation for the direct determination of the density matrix , 1976 .
[11] A density matrix variational calculation for atomic Be , 1976 .
[12] On the structure of the diagonal conditions , 1978 .
[13] J. Percus. The role of model systems in the few‐body reduction of the N‐fermion problem , 1978 .
[14] M. Levy. Correlation Energy Functionals of One-Matrices and Hartree-Fock Densities , 1987 .
[15] A. J. Coleman,et al. Density matrices and density functionals : proceedings of the A. John Coleman symposium , 1987 .
[16] Robert Erdahl,et al. Density Matrices and Density Functionals , 1987 .
[17] Valdemoro. Approximating the second-order reduced density matrix in terms of the first-order one. , 1992, Physical review. A, Atomic, molecular, and optical physics.
[18] C. Valdemoro,et al. Self‐consistent approximate solution of the second‐order contracted Schröudinger equation , 1994 .
[19] Masakazu Kojima,et al. SDPA (SemiDefinite Programming Algorithm) User's Manual Version 6.2.0 , 1995 .
[20] A. Carlsson. Exchange-correlation functional based on the density matrix , 1996 .
[21] Stephen P. Boyd,et al. Semidefinite Programming , 1996, SIAM Rev..
[22] H. Nakatsuji,et al. DIRECT DETERMINATION OF THE QUANTUM-MECHANICAL DENSITY MATRIX USING THE DENSITY EQUATION. II. , 1997 .
[24] J. Cioslowski,et al. Approximate one-electron density matrix functionals for the electron–electron repulsion energy from the hypervirial theorem , 1998 .
[25] Madhu V. Nayakkankuppam,et al. Optimization Over Symmetric Cones , 1999 .
[26] R. Saigal,et al. Handbook of semidefinite programming : theory, algorithms, and applications , 2000 .
[27] K. Fujisawa,et al. Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm , 2001 .
[28] H. Nakatsuji,et al. Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems , 2002 .
[29] D. Mazziotti. Variational minimization of atomic and molecular ground-state energies via the two-particle reduced density matrix , 2002 .
[30] David A. Mazziotti,et al. Solution of the 1,3-contracted Schrödinger equation through positivity conditions on the two-particle reduced density matrix , 2002 .
[31] Masakazu Kojima,et al. SDPARA: SemiDefinite Programming Algorithm paRAllel version , 2003, Parallel Comput..