Electric displacement as the fundamental variable in electronic-structure calculations

Supplementary notes for “ Electric displacement as the fundamental variable in electronic - structure calculations ”

Parallelism in Electronic Structure Calculations

Electronic structure calculations demonstrate poor scaling behavior for large systems. Expensive correction procedures are often necessary to obtain good results, and many of these methods, such as MP2, scale as poorly as O(N^5). With such large problems, proper exploitation of parallelism is essential to make the computation tractable. Therefore, in this class, I want to obtain a fundamental u...

Wavelets for electronic structure calculations

In 2005, the EU FP6-STREP-NEST BigDFT project funded a consortium of four laboratories, with the aim of developing a novel approach for Density Functional Theory (DFT) calculations based on Daubechies wavelets. Rather than simply building a DFT code from scratch, the objective of this three-years project was to test the potential benefit of a new formalism in the context of electronic structure...

Block Tridiagonal Matrices in Electronic Structure Calculations

A method for the inversion of block tridiagonal matrices encountered in electronic structure calculations is developed, with the goal of efficiently determining the matrices involved in the Fisher–Lee relation for the calculation of electron transmission coefficients. The new method leads to faster transmission calculations compared to traditional methods, as well as freedom in choosing alterna...

Reference electronic structure calculations in one dimension.

Large strongly correlated systems provide a challenge to modern electronic structure methods, because standard density functionals usually fail and traditional quantum chemical approaches are too demanding. The density-matrix renormalization group method, an extremely powerful tool for solving such systems, has recently been extended to handle long-range interactions on real-space grids, but is...