Deterministic global optimization in ab-initio quantum chemistry

DOI10.1007/S10898-012-9868-5MaRDI QIDQ2392771zbMATH OpenOpenAlexFDO

Authors Pete P. Janes, Alistair P. Rendell

Publication date 2 August 2013

Published in Journal of Global Optimization (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10898-012-9868-5

zbMATH Keywords

nonlinear programmingconvex relaxationbranch and boundquantum chemistrydeterministic global optimizationHartree-Fock

Mathematics Subject Classification ID

Applications of mathematical programming (90C90) Nonconvex programming, global optimization (90C26)

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Cites work

• scientific article; zbMATH DE number 992811 (Why is no real title available?)
• A comparison of complete global optimization solvers
• A multidimensional inverse radiation problem of estimating the strength of a heat source in participating media
• A new class of hybrid global optimization algorithms for peptide structure prediction: integrated hybrids
• A review of recent advances in global optimization
• An Algorithm for Separable Nonconvex Programming Problems
• An Algorithm for the Traveling Salesman Problem
• An Automatic Method of Solving Discrete Programming Problems
• An algorithmic framework for convex mixed integer nonlinear programs
• Branching and bounds tighteningtechniques for non-convex MINLP
• Computability of global solutions to factorable nonconvex programs: Part I — Convex underestimating problems
• Computational Experience with the Molecular Distance Geometry Problem
• Computationally Related Problems
• Convex envelopes of monomials of odd degree
• Finding all solutions of nonlinearly constrained systems of equations
• Genetic Algorithms and the Optimal Allocation of Trials
• Handbook of global optimization
• MoM Matrix Generation Based on Frequency and Material Independent Reactions (FMIR-MoM)
• Molecular conformation of n-alkanes using terrain/funneling methods
• On convex relaxations of quadrilinear terms
• On the implementation of an interior-point filter line-search algorithm for large-scale nonlinear programming
• Optimization by simulated annealing
• Reformulation and convex relaxation techniques for global optimization
• Reformulation in mathematical programming: An application to quantum chemistry
• Rigorous global search: continuous problems
• Stochastic global optimization methods part I: Clustering methods
• The global solver in the LINDO API

Cited in

(3)

• Chemical compound design using nuclear charge distributions
• Reformulation in mathematical programming: An application to quantum chemistry
• A mathematical programming formulation for the Hartree-Fock problem on open-shell systems

Describes a project that uses

Uses Software

• Ev3
• STOP
• LINDOGlobal
• GAUSSIAN
• CLP
• GAMS
• Ipopt
• Bonmin
• INTOPT_90
• LINDO
• Cbc
• Couenne
• CPLEX
• AMPL
• BARON

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