- #1
Morberticus
- 85
- 0
Hi,
Just wondering about the state of the literature regarding plane-wave molecular integrals. The coulomb potential seems to be causing problems for me. I assumed I would need to consider a general multipole expansion to integrate over a potential |r-r'|^-1 but I have had a look around and some people seem to use a Fourier transform to avoid difficulties. Most of the literature I have come across concerns Gaussian wavefunctions (presumably due to their usefulness in quantum chemistry) and I am wondering if there is an equivalent review of plane-wave basis functions.
Thanks
Just wondering about the state of the literature regarding plane-wave molecular integrals. The coulomb potential seems to be causing problems for me. I assumed I would need to consider a general multipole expansion to integrate over a potential |r-r'|^-1 but I have had a look around and some people seem to use a Fourier transform to avoid difficulties. Most of the literature I have come across concerns Gaussian wavefunctions (presumably due to their usefulness in quantum chemistry) and I am wondering if there is an equivalent review of plane-wave basis functions.
Thanks