Phys. Rev. Lett. 71, 1808–1811 (1993)Wavelets in electronic structure calculationsReceived 8 February 1993; published in the issue dated 20 September 1993 A three-dimensional wavelet analysis is employed to develop a new formalism for electronic structure calculations. The wavelet formalism provides a systematically improvable and tractable description of electronic wave functions and overcomes limitations of conventional basis expansions. The potential power of the wavelet formalism for ab initio electronic structure calculations is demonstrated by a calculation of 1s states for all the naturally occurring nuclei on the periodic table and the interaction energies of the hydrogen molecule ion. © 1993 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.71.1808
DOI:
10.1103/PhysRevLett.71.1808
PACS:
31.15.+q, 02.70.Rw, 71.10.+x
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