Homotopy continuation methods for coupled-cluster theory in quantum chemistry

被引:3
作者
Faulstich, Fabian M. [1 ]
Laestadius, Andre [2 ,3 ]
机构
[1] Univ Calif Berkeley, Dept Math, Berkeley, CA 94720 USA
[2] Oslo Metropolitan Univ, Dept Comp Sci, Oslo, Norway
[3] Univ Oslo, Hylleraas Ctr Quantum Mol Syst, Dept Chem, Oslo, Norway
基金
欧洲研究理事会;
关键词
Coupled-cluster theory; homotopy continuation methods; system of polynomial equations; refined Bezout bounds; MATHEMATICAL CONTENT; POLYNOMIAL SYSTEMS; CONFIGURATION-INTERACTION; EXCITATION-ENERGIES; EQUATIONS; MODEL; SINGLES; ORIGINS; MOMENTS;
D O I
10.1080/00268976.2023.2258599
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Homotopy methods have proven to be a powerful tool for understanding the multitude of solutions provided by the coupled-cluster polynomial equations. This endeavour has been pioneered by quantum chemists that have undertaken both elaborate numerical as well as mathematical investigations. Recently, from the perspective of applied mathematics, new interest in these approaches has emerged using both topological degree theory and algebraically oriented tools. This article provides an overview of describing the latter development.
引用
收藏
页数:10
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