Scholarlink

<p>The aim of this article is to propose a new reduced order modelling approach for parametric eigenvalue problems arising in electronic structure calculations. Namely, we develop nonlinear reduced basis techniques for the approximation of parametric eigenvalue problems inspired from quantum chemistry applications. More precisely, we consider here a one-dimensional model which is a toy model for the computation of the electronic ground state wavefunction of a system of electrons within a molecule, solution to the many-body electronic Schrödinger equation, where the varying parameters are the positions of the nuclei in the molecule. We estimate the decay rate of the Kolmogorov <i>n</i>-width of the set of solutions for this parametric problem in several settings, including the standard <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(L^2\)</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mi>L</mi> <mn>2</mn> </msup> </math></EquationSource> </InlineEquation>-norm as well as with distances based on optimal transport. The fact that the latter decays much faster than in the traditional <InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(L^2\)</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mi>L</mi> <mn>2</mn> </msup> </math></EquationSource> </InlineEquation>-norm setting motivates us to propose a practical nonlinear reduced basis method, which is based on an offline greedy algorithm, and an efficient stochastic energy minimization in the online phase. We finally provide numerical results illustrating the capabilities of the method and good approximation properties, both in the offline and the online phase.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Nonlinear Reduced Basis using Mixture Wasserstein Barycenters: Application to an Eigenvalue Problem Inspired from Quantum Chemistry

  • 期刊论文

  • 发表日期：

    2026年2月4日

查看全文
  • Maxime Dalery,
  • Geneviève Dusson,
  • Virginie Ehrlacher,
  • Alexei Lozinski

摘要

The aim of this article is to propose a new reduced order modelling approach for parametric eigenvalue problems arising in electronic structure calculations. Namely, we develop nonlinear reduced basis techniques for the approximation of parametric eigenvalue problems inspired from quantum chemistry applications. More precisely, we consider here a one-dimensional model which is a toy model for the computation of the electronic ground state wavefunction of a system of electrons within a molecule, solution to the many-body electronic Schrödinger equation, where the varying parameters are the positions of the nuclei in the molecule. We estimate the decay rate of the Kolmogorov n-width of the set of solutions for this parametric problem in several settings, including the standard \(L^2\) L 2 -norm as well as with distances based on optimal transport. The fact that the latter decays much faster than in the traditional \(L^2\) L 2 -norm setting motivates us to propose a practical nonlinear reduced basis method, which is based on an offline greedy algorithm, and an efficient stochastic energy minimization in the online phase. We finally provide numerical results illustrating the capabilities of the method and good approximation properties, both in the offline and the online phase.