Publications [#285333] of Weitao Yang

Journal Articles
  1. Heaton-Burgess, T; Bulat, FA; Yang, W, Optimized effective potentials in finite basis sets., Physical Review Letters, vol. 98 no. 25 (June, 2007), pp. 256401 [17678039], [doi] .

    Abstract:
    The finite basis optimized effective potential (OEP) method within density functional theory is examined as an ill-posed problem. It is shown that the generation of nonphysical potentials is a controllable manifestation of the use of unbalanced, and thus unsuitable, basis sets. A modified functional incorporating a regularizing smoothness measure of the OEP is introduced. This provides a condition on balanced basis sets for the potential, as well as a method to determine the most appropriate OEP and energy from calculations performed with any finite basis set.