Error estimates of some numerical atomic orbitals in molecular simulations

DOI10.4208/CICP.170414.231214AMaRDI QIDQ5372383zbMATH OpenOpenAlexFDO

Authors Huajie Chen, Reinhold Schneider

Publication date 27 October 2017

Published in Communications in Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.4208/cicp.170414.231214a

Mathematics Subject Classification ID

Error bounds for boundary value problems involving PDEs (65N15) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Spectral, collocation and related methods for boundary value problems involving PDEs (65N35) Computational methods for problems pertaining to quantum theory (81-08) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)

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Cited in

(10)

• Polyatomic SCF calculations with numerical orbitals. II: Methods to reduce integration and truncation error
• On the effectiveness of exponential type orbitals with hyperbolic cosine functions in atomic calculations
• A discontinuous Galerkin scheme for full-potential electronic structure calculations
• Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion
• A method to estimate statistical errors of properties derived from charge-density modelling
• Accurate stress calculations based on numerical atomic orbital bases: implementation and benchmarks
• The tailored finite point scheme based on flux conservation for singularly perturbed eigenvalue problems
• Numerical analysis of multi-patch discontinuous Galerkin isogeometric method for full-potential electronic structure calculations
• Ab initio molecular simulations with numeric atom-centered orbitals
• Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry

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