On basis set optimisation in quantum chemistry

DOI10.1051/proc/202373107arXiv2207.12190OpenAlexW4288055120MaRDI QIDQ6127051

Geneviève Dusson, Eric Cancès, Gaspard Kemlin, Unnamed Author

Publication date: 10 April 2024

Published in: ESAIM: Proceedings and Surveys (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2207.12190

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

Cites Work

• Unnamed Item
• Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
• On the approximation of electronic wavefunctions by anisotropic Gauss and Gauss-Hermite functions
• Julia: A Fresh Approach to Numerical Computing
• Introduction to vector quantization and its applications for numerics
• Gaussian Approximations, to Wave Functions
• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

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