METHODOLOGY AND ITS COMPUTATIONAL IMPLEMENTATION FOR QUANTITATIVE FIRST-PRINCIPLES QUANTUM-MECHANICAL PREDICTIONS OF THE STRUCTURES AND PROPERTIES OF MATTER

摘要

Exact application of the well-known laws of non-relativistic quantum mechanics to the structures and properties of matter leads to equations that are generally too complicated to be soluble. Provided herein are practical methods to overcome these complications in making quantitatively accurate first-principles quantum-mechanical predictions of the structures and properties of forms of matter which are important in a broad range of scientific and technological disciplines.