Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations

Efficient algorithms for Hirshfeld-I charges.

A new viewpoint on iterative Hirshfeld charges is presented, whereby the atomic populations obtained from such a scheme are interpreted as such populations which reproduce themselves. This viewpoint yields a self-consistent requirement for the Hirshfeld-I populations rather than being understood as the result of an iterative procedure. Based on this self-consistent requirement, much faster algo...

Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations

Alternative techniques are presented for the evaluation of the electron momentum density (EMD) of crystalline systems from ab initio linear combination of atomic-orbitals calculations performed in the frame of one-electron self-consistent-field Hamiltonians. Their respective merits and drawbacks are analyzed with reference to two periodic systems with very different electronic features: the ful...

On the Use of Symmetry-Adapted Crystalline Orbitals in SCF-LCAO Periodic Calculations. I. The Construction of the Symmetrized Orbitals

A computational procedure for generating space-symmetry-adapted Ž . Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ž w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and AOs of any quantum number, is based on the diagonalization of Dirac characters. For its implementation,...

Extending Hirshfeld-I to bulk and periodic materials

In this work, a method is described to extend the iterative Hirshfeld-I method, generally used for molecules, to periodic systems. The implementation makes use of precalculated pseudopotential-based electron density distributions, and it is shown that high-quality results are obtained for both molecules and solids, such as ceria, diamond, and graphite. The use of grids containing (precalculated...

Unit - I Lesson 1 Theory of Atomic and Molecular Orbitals