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Transferable integrals in a deformation density approach to crystal orbital calculations. III

✍ Scribed by John Avery

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 353 KB
Volume: 16
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560160841

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📜 SIMILAR VOLUMES

Transferable integrals in a deformation-

Transferable integrals in a deformation-density approach to crystal orbital calculations. I

✍ John Avery 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 499 KB

## Abstract In the usual __ab initio__ method of calculating molecular orbitals, the number of integrals to be evaluated increases as __M__^4^, where __M__ is the number of basis functions. In this paper, an alternative method is discussed, where the computation time increases much less violently w

Transferable integrals in a deformation-

Transferable integrals in a deformation-density approach to crystal orbital calculations. II

✍ John Avery; Erik Berg 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 903 KB

## Abstract A new method for calculating crystal orbitals in the Hartree‐Fock‐Slater approximation is proposed. The method makes use of x‐ray crystallographic measurements of the deformation density, and uses transferable integrals to treat the neutral–atom potentials. Methods for evaluating matrix

Transferable integrals in a deformation

Transferable integrals in a deformation density approach to crystal orbital calculations. V. Coupling coefficients for crystal symmetry functions

✍ John Avery; Per-Johan Ørmen 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 276 KB

Transferable integrals in a deformation

Transferable integrals in a deformation density approach to crystal orbital calculations. IV. Evaluation of angular integrals by a vector-pairing method

✍ John Avery; Per-Johan ørmen 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 676 KB

## Abstract A general method for performing angular integrations is presented. The method depends on the fact that the integral must be invariant under rotations of the coordinate system, and it also makes use of combinatorial analysis. In most cases the method presented is computationally much fas

Transferable integrals in a deformation

Transferable integrals in a deformation density approach to crystal orbital calculations. VII. Crystal field theory using measured densities and potentials

✍ John Avery; Per-Johan Ørmen; Donald Mullen 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 345 KB

Transferable integrals in a deformation

Transferable integrals in a deformation density approach to crystal calculations. I. Crystal harmonics and their properties

✍ John Avery; Per-Johan Ørmen; Ibha Chatterjee 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 1023 KB

## Abstract The term “crystal harmonic” is introduced to denote a symmetrized plane wave in the special case where the wave vector is a reciprocal lattice vector. Crystal harmonics, thus defined, have the translational symmetry of the lattice, and they also have the transformation properties of the