Abstract

Long regarded as an impossible task, the theoretical method which our research has developed has allowed, for the first time, the exact application of the electronic Schrödinger equation to chemical systems of representative size and genuine interest from first principles. The predictive power which this entails has set new benchmarks for accuracy, and its flexibility allows for the straightforward calculation of a host of important physical properties from first principles. Our most recent work has seen the formulation of a new, stochastic multi-configurational self-consistent field theory, which widens the method’s scope of applicability vastly. In our initial, exemplar study, we have performed calculations on a series of previously intractable polyaromatic hydrocarbons, and it is now hoped that the research will allow for studies as diverse as the probing of photochemical processes inside plant cells to the development of high-temperature superconductors.