Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry

DOI10.1007/s00211-014-0605-5zbMath1300.41010OpenAlexW2090296955MaRDI QIDQ740811

Markus Bachmayr, Huajie Chen, Reinhold Schneider

Publication date: 9 September 2014

Published in: Numerische Mathematik (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s00211-014-0605-5

zbMATH Keywords

error estimatesGaussian-type orbitalsHermite approximations

Mathematics Subject Classification ID

Spectral, collocation and related methods for boundary value problems involving PDEs (65N35) Rate of convergence, degree of approximation (41A25) Applications to the sciences (65Z05)

Related Items (5)

On the approximation of electronic wavefunctions by anisotropic Gauss and Gauss-Hermite functions ⋮ Application of the virial theorem for improving eigenvalue calculations of multiparticle systems ⋮ On basis set optimisation in quantum chemistry ⋮ A discontinuous Galerkin scheme for full-potential electronic structure calculations ⋮ Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations

Uses Software

• MOLPRO

Cites Work

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