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• W1989105015 abstract "Abstract With the development of reliable density functionals to describe the electronic kinetic energy, a new approach to ab initio calculations of molecular structure by expansion of the electron density becomes possible. The theory of real space expansions appropriate for finite systems is considered in this paper. The electronic energy can be minimised subject to the constraint of a given integrated electron density by eigenvector-following. Furthermore, both the first and second analytic derivatives of the energy with respect to nuclear positions are readily obtained; the necessary integrals should be easily evaluated by the chain rule. The coupled problem which arises for the second derivatives can be solved by a single matrix inversion. An idealised example is presented to illustrate the method and a number of possible applications are suggested." @default.
• W1989105015 created "2016-06-24" @default.
• W1989105015 creator A5022301289 @default.
• W1989105015 date "1994-01-01" @default.
• W1989105015 modified "2023-09-26" @default.
• W1989105015 title "Ab initio calculation of molecular structure by expansion of the electron density" @default.
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• W1989105015 doi "https://doi.org/10.1016/0009-2614(93)e1387-v" @default.
• W1989105015 hasPublicationYear "1994" @default.
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