THE HARTLEY BASIS FUNCTIONS AND TRANSFORM - ALTERNATIVES TO PLANE-WAVES AND THE FOURIER-TRANSFORM

The Hartley "cas" basis functions are presented as alternatives to the well-known plane waves in electronic structure and molecular dynamics calculations. The cas functions are real, amenable to a fast transform, and thus offer the advantage of improved computational efficiency. The basis functions are tested in the calculation of the energy eigenvalues of a Morse oscillator, and are found to give results equal in accuracy to the plane waves.