2005/09/15 by S. M. Blinder, Blinder, S. M.
Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Physics Education (physics.ed-ph) #physics.comp-ph #physics.ed-ph
paper · pdf · doi:10.48550/arxiv.physics/0509135
13 pages, 2 figures
arxiv created 2005/09/15 · arxiv updated 2009/12/01
Hylleraas in 1929 carried out a variational computation on the Schrodinger equation for the helium atom which gave, for the first time, a ground-state energy in essential agreement with experimental results. Coolidge and James in 1933, likewise did the first accurate computation for the hydrogen molecule. These are considered epoch-making contributions in the development of ab initio quantum chemistry, since they provided definitive evidence for the validity of the multiple-particle Schrodinger equation for atoms and molecules. Before then, exact solutions had been obtained only for one-electron hydrogenlike atoms. The helium and hydrogen work was done long before the advent of electronic computers and required many months of drudgery, using hand-cranked calculating machines. Nowadays, students of chemistry and physics can carry out these same computations in a matter of hours, or even minutes, using relatively straightforward Mathematica routines. Moreover, the results can be easily improved far beyond the capabilities of the original workers.