Optimization techniques in energy calculations involving the Hartree-Fock density matrix

DOI10.1007/BF00939606zbMath0797.90118OpenAlexW1997105819MaRDI QIDQ1321298

L. L. Combs, C. A. Waggoner

Publication date: 27 April 1994

Published in: Journal of Optimization Theory and Applications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/bf00939606

zbMATH Keywords

molecular systemenergy calculationsoptimum density matrixsingle determinant wave function

Mathematics Subject Classification ID

Applications of mathematical programming (90C90) Nonlinear programming (90C30) Computational methods for problems pertaining to operations research and mathematical programming (90-08)

Cites Work

• Unnamed Item
• The density matrix in self-consistent field theory I. Iterative construction of the density matrix
• An efficient method for finding the minimum of a function of several variables without calculating derivatives
• Scheduling to Minimize Interaction Cost
• New Developments in Molecular Orbital Theory
• 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