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Deterministic global optimization in ab-initio quantum chemistry

Date

Authors

Janes, Pete

Rendell, Alistair

Publisher

Springer

Abstract

A large number of problems in ab-initio quantum chemistry involve finding the global minimum of the total system energy. These problems are traditionally solved by numerical approaches equivalent to local optimization. While these approaches are relativel

Keywords

Keywords: Branch and bounds; Computational effort; Convex relaxation; Deterministic global optimization; Hartree-fock; Hartree-Fock calculations; Non-linear estimation; Quantum chemistry methods; Global optimization; Mathematical models; Molecular physics; Optimiza Branch and bound; Convex relaxation; Deterministic global optimization; Hartree-Fock; Non-linear programming; Quantum chemistry

URI

http://hdl.handle.net/1885/21879

Collections

ANU Research Publications

Source

Journal of Global Optimization

Type

Journal article

DOI

10.1007/s10898-012-9868-5

Restricted until

2037-12-31

Downloads

File

Description

01_Janes_Deterministic_global_2012.pdf (2.4 MB)