Dating back to at least the time of the ancient philosopher Empedocles
(born 
450 BCE) and his theory of the elements earth, water, air
and fire, and their basic interactions of love and strife, humanity
has striven to understand the behavior of the material world ``from the
beginning,'' ab initio.
It has taken twenty-three centuries to bring this dream to fruition. C. Coulomb gave us the modern understanding of what what would prove the basic interaction, electrostatics, in the late 1780's. It would take another hundred years to identify the basic constituents of matter as electrons (J.J. Thompson in 1897 and R.A. Millikan in 1909) and nuclei (E. Rutherford in 1911), and yet another two decades to formulate the final ingredient needed for a predictive theory of these tiny objects, quantum mechanics. The rapid, heady developments of early twentieth century prompted P.A.M. Dirac in 1929 to make the following statement of optimism tempered with disappointment:
The general theory of quantum mechanics is now almost complete. The underlying physical laws ...for ...a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that ...these laws lead to equations much to difficult to be solvable.
Despite the amazingly rapid progress of the early twentieth century, it would take nearly another fifty years to surmount the difficulties which Dirac foresaw. However, it is now possible for us to write software running on a personal computer to solve these equations. A combinations of three developments makes this possible: (1) the development of density functional theory (DFT), for which Walter Kohn shared the 1998 Nobel prize in Chemistry and which is the subject of these notes; (2) the development of powerful new numerical methods, which are the main subject of this course; and (3) the exponential progress in computer power. In this course you will exploit these three developments to fulfill Empedocles' dream for yourself.