Large-scale semidefinite programs in electronic structure calculation

DOI10.1007/s10107-006-0027-yzbMath1278.90495OpenAlexW2057185841MaRDI QIDQ868461

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

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

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

Related Items

Fast implementation for semidefinite programs with positive matrix completion, Implementation of a primal-dual method for SDP on a shared memory parallel architecture, A conversion of an SDP having free variables into the standard form SDP, Solving large-scale semidefinite programs in parallel, Abstract interpretation meets convex optimization, Necessary and sufficient conditions for realizability of point processes, First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules, SDP Relaxations for Non-Commutative Polynomial Optimization, Some Ulam’s reconstruction problems for quantum states

Uses Software

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

Cites Work

• Unnamed Item
• First- and second-order methods for semidefinite programming
• Electron Correlation
• Semidefinite optimization
• Solving Large Scale Semidefinite Programs via an Iterative Solver on the Augmented Systems
• On Linear Characterizations of Combinatorial Optimization Problems
• Reduction of the N-Particle Variational Problem
• 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
• Handbook of semidefinite programming. Theory, algorithms, and applications