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Published July 1, 2004 | metadata_only
Journal Article

The nodes of Hartree–Fock wavefunctions and their orbitals


Hartree–Fock generated orbitals and wavefunctions feature nodes and nodal artefacts due to theory and different aspects of practical computation (basis set truncation and arrangement, as well as convergence limitations). We find that nodal artefacts occur even in high precision near complete basis set limit calculations. The beryllium atom is studied in detail. The consequences of our discussions have implications for Quantum Monte Carlo studies and the numerical investigation of fermion nodes.

Additional Information

© 2004 Elsevier B.V. Received 26 March 2004; in final form 21 April 2004. Available online 4 June 2004. We thank Dr. A.J. Cohen for advice with the nonstandard use of CADPAC and SADPAC. J.H. is grateful for support by the Studienstiftung des Deutschen Volkes. He thanks Dr. H.-G. Fritsche for the support of his diploma project stay at the CUC^3.

Additional details

August 19, 2023
August 19, 2023