Towards reduced basis approaches in ab initio electronic structure computations

DOI10.1023/A:1015150025426zbMath0998.81122MaRDI QIDQ1610559

Eric Cancès, Yvon Maday, Gabriel Turinici, Claude Le Bris

Publication date: 20 August 2002

Published in: Journal of Scientific Computing (Search for Journal in Brave)

zbMATH Keywords

quantum chemistryreduced basisHartree-Fock equationsa posteriori numerical analysisab initio chemistry

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55) Numerical methods for partial differential equations, boundary value problems (65N99)

Related Items (4)

TTDFT: a GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations ⋮ The reduced basis method in all-electron calculations with finite elements ⋮ Reduced basis approximation and a posteriori error estimation for affinely parametrized elliptic coercive partial differential equations. Application to transport and continuum mechanics. ⋮ A reduced basis method applied to the restricted Hartree-Fock equations

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