Large-scale semidefinite programs in electronic structure calculation

DOI10.1007/S10107-006-0027-YzbMATH1278.90495OpenAlexW2057185841MaRDI QIDQ868461FDOQ868461

Authors Mituhiro Fukuda, Bastiaan J. Braams, Maho Nakata, Michael L. Overton, Jerome K. Percus, Makoto Yamashita, Zhengji Zhao

Publication date 5 March 2007

Published in Mathematical Programming. Series A. Series B (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10107-006-0027-y

zbMATH Keywords

large-scale optimizationcomputational chemistrysemidefinite programming relaxationreduced density matrixrarallel computation

Mathematics Subject Classification ID

Applications of mathematical programming (90C90) Semidefinite programming (90C22) Parallel algorithms in computer science (68W10) Software, source code, etc. for problems pertaining to quantum theory (81-04)

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Cites work

• scientific article; zbMATH DE number 3037844 (Why is no real title available?)
• Electron Correlation
• First- and second-order methods for semidefinite programming
• Handbook of semidefinite programming. Theory, algorithms, and applications
• On Linear Characterizations of Combinatorial Optimization Problems
• 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
• Reduction of the N-Particle Variational Problem
• Semidefinite optimization
• Solving Large Scale Semidefinite Programs via an Iterative Solver on the Augmented Systems

Cited in

(12)

• Fast implementation for semidefinite programs with positive matrix completion
• Abstract interpretation meets convex optimization
• Variational density matrix optimization using semidefinite programming
• First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules
• A conversion of an SDP having free variables into the standard form SDP
• Semidefinite relaxation of multimarginal optimal transport for strictly correlated electrons in second quantization
• Necessary and sufficient conditions for realizability of point processes
• Solving large-scale semidefinite programs in parallel
• A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix
• SDP relaxations for non-commutative polynomial optimization
• Some Ulam's reconstruction problems for quantum states
• Implementation of a primal-dual method for SDP on a shared memory parallel architecture

Describes a project that uses

Uses Software

• ScaLAPACK
• GAMESS
• SeDuMi
• SDPT3
• SDPLR
• GAUSSIAN
• SDPARA

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