Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2010-08-27
Physics
Condensed Matter
Strongly Correlated Electrons
22 pages, 6 figures, accepted in Physical Review B
Scientific paper
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our results with the ones obtained with a standard quantum chemistry package for the simple benzene molecule. We find perfect agreement for small basis set and show that, within our scheme, it is possible to work with a very large basis in an efficient and stable way. Therefore we can avoid to introduce any extrapolation to reach the CBS limit. In our study we have also carried out variational Monte Carlo (VMC) and lattice regularized diffusion Monte Carlo (LRDMC) with a standard many-body wave function (WF) defined by the product of a Slater determinant and a Jastrow factor. Once the Jastrow factor is optimized by keeping fixed the Slater determinant provided by our new scheme, we obtain a very good description of the atomization energy of the benzene molecule only when the basis of atomic orbitals is large enough and close to the CBS limit, yielding the lowest variational energies.
Azadi Sam
Cavazzoni Carlo
Sorella Sandro
No associations
LandOfFree
Systematically convergent method for accurate total energy calculations with localized atomic orbitals does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Systematically convergent method for accurate total energy calculations with localized atomic orbitals, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Systematically convergent method for accurate total energy calculations with localized atomic orbitals will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-331304