Generalized linear-scaling localized-density-matrix method

Localized-density-matrix method and its application to nanomaterials

The localized-density-matrix (LDM) method has been developed to calculate the excited state properties of very large systems containing thousands of atoms. It is particularly suitable for simulating the dynamic electronic processes in nanoscale materials, and has been applied to poly(p-phenylenevynelene) (PPV) aggregates and carbon nanotubes. Absorption spectra of PPVs and carbon nanotubes have...

Linear scaling density fitting.

Two modifications of the resolution of the identity (RI)/density fitting (DF) approximations are presented. First, we apply linear scaling and J-engine techniques to speed up traditional DF. Second, we develop an algorithm that produces local, accurate fits with effort that scales linearly with system size. The fits produced are continuous, differentiable, well-defined, and do not require prese...

Generalized compound matrix method

In this work we demonstrate how the extension of the Evans function method using the compound matrix approach can be implemented to undertake the stability analysis (normally done through numerical means) of nonlinear travelling waves. The main advantage of this approach is that it can easily overcome the stiffness which is normally associated with these kinds of problems. We present a general ...

Localized-density-matrix implementation of time-dependent density-functional theory

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.

We present calculations of formation energies of defects in an ionic solid (Al(2)O(3)) extrapolated to the dilute limit, corresponding to a simulation cell of infinite size. The large-scale calculations required for this extrapolation are enabled by developments in the approach to parallel sparse matrix algebra operations, which are central to linear-scaling density-functional theory calculatio...