Wavelets for density matrix computation in electronic structure calculation

DOI10.1016/j.apnum.2006.03.020zbMath1111.65118OpenAlexW1996817893MaRDI QIDQ2507730

Toralf Weber, Reinhold Schneider

Publication date: 5 October 2006

Published in: Applied Numerical Mathematics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.apnum.2006.03.020

zbMATH Keywords

waveletsdensity matriceslinear scalingHartree-Focksparse grid approximationelectronic Schrödinger equationdensity function theoryN-term approximation

Mathematics Subject Classification ID

Numerical methods for wavelets (65T60)

Cites Work

• On the regularity of the electronic Schrödinger equation in Hilbert spaces of mixed derivatives
• Fast spectral projection algorithms for density-matrix computations
• Handbook of numerical analysis. Vol. XI. Special volume: Foundations of computational mathematics.
• Nonlinear functionals of wavelet expansions -- adaptive reconstruction and fast evaluation
• Density matrices in \(O(N)\) electronic structure calculations: theory and applications
• Solutions of Hartree-Fock equations for Coulomb systems
• Asymptotics for the approximation of wave functions by exponential sums
• Partial differential equations. 2: Qualitative studies of linear equations
• Fast wavelet transforms and numerical algorithms I
• Ten Lectures on Wavelets
• On stationary Schrödinger-Poisson equations modelling an electron gas with reduced dimension
• Numerical Solution of the Schrödinger Equation in a Wavelet Basis for Hydrogen-like Atoms
• Adaptive wavelet methods for elliptic operator equations: Convergence rates
• Data-sparse approximation to a class of operator-valued functions
• Tensor approximations of matrices generated by asymptotically smooth functions
• BestN-term approximation in electronic structure calculations I. One-electron reduced density matrix
• Mathematical models and methods for ab initio quantum chemistry
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