First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules

DOI10.1051/m2an:2007021zbMath1135.81378OpenAlexW2085366413MaRDI QIDQ5447899

David A. Mazziotti

Publication date: 20 March 2008

Published in: ESAIM: Mathematical Modelling and Numerical Analysis (Search for Journal in Brave)

Full work available at URL: http://www.numdam.org/item?id=M2AN_2007__41_2_249_0

Mathematics Subject Classification ID

Semidefinite programming (90C22) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55)

Related Items (4)

Generalized P, Q and G conditions ⋮ Combining the \(G\)-particle-hole hypervirial equation and the Hermitian operator method to study electronic excitations and de-excitations ⋮ Unnamed Item ⋮ First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules

Uses Software

• SDPLR

Cites Work

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• Large-scale semidefinite programs in electronic structure calculation
• Solving large-scale semidefinite programs in parallel
• Two algorithms for the lower bound method of reduced density matrix theory
• Optimization. Algorithms and consistent approximations
• A nonlinear programming algorithm for solving semidefinite programs via low-rank factorization
• Reduced density matrices. Coulson's challenge
• Local minima and convergence in low-rank semidefinite programming
• Electron Correlation
• Trust Region Methods
• Semidefinite Programming
• Reduction of the N-Particle Variational Problem
• First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules
• Computational enhancements in low-rank semidefinite programming
• 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

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