Ab Initio Calculations of Transport Coefficients

Abstract

There are two main philosophies behind theoretical calculations. The one illustrated in Chap. 9 is to use models of physical phenomenon, specifically mathematical models, that can be solved exactly, either analytically or by numerical methods. Such models often involve adjustable parameters whose values are fit by comparing model results to experimental values; once the parameters are determined, the models are then used to make similar calculations for other situations, ones that were not part of the set used to determine the parameters. The philosophy illustrated in this chapter is to start from our best theories and, as necessary, make approximations to reduce the equations to forms that are practical to solve, again either analytically or numerically. The hope is that, with time, the approximations will improve such that the calculated values match experimental results without using adjustable parameters.