Multigrid Electrostatic Computations in Density Functional Theory

Abstract

Many systems of biophysical interest require quantum mechanical simulation techniques for an accurate physical description or elucidation of the phenomena guiding their dynamical evolution. Often these techniques offer the only avenue of study due to the limitations placed on experimental conditions. While accurate and helpful, traditional quantum chemical methods rely on basis set expansions and matrix diagonalization and thus suffer from poor scaling properties. This setback has prevented the study of many complex and interesting systems through the limits placed on the number of particles. With the advent of more sophisticated and powerful computing tools, along with algorithms which scale favorably, large scale simulations are finally becoming feasible.