Error Estimates of Some Numerical Atomic Orbitals in Molecular Simulations

DOI10.4208/cicp.170414.231214azbMath1373.81008OpenAlexW2466497419MaRDI QIDQ5372383

Reinhold Schneider, Huajie Chen

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

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

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