Lagrange function method for energy optimization directly in the space of natural orbitals
Author:
Affiliation:
1. Department of Physics; Jiaxing University; Zhejiang 314001 China
2. School of Science; Huzhou University; Zhejiang 313000 China
3. School of Pharmaceutical Sciences and Technology; Tianjin University; Tianjin China
Funder
National Natural Science Foundation of China
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/qua.25376/fullpdf
Reference56 articles.
1. Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
2. Hohenberg-Kohn theorem for nonlocal external potentials
3. Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
4. Self-Consistent Equations Including Exchange and Correlation Effects
5. Explicit approximate relation between reduced two- and one-particle density matrices
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