Physics – Computational Physics
Scientific paper
2010-08-29
Physics
Computational Physics
Scientific paper
Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the compact representation of electronic wavefunctions. We use these ideas to construct low-complexity representations of the doubles amplitudes in local second order M{\o}ller-Plesset perturbation theory. We introduce two approximations - the direct orbital specific virtual approximation and the full orbital specific virtual approximation. In these approximations, each occupied orbital is associated with a small set of correlating virtual orbitals. Conceptually, the representation lies between the projected atomic orbital representation in Pulay-Saeb{\o} local correlation theories and pair natural orbital correlation theories. We have tested the orbital specific virtual approximations on a variety of systems and properties including total energies, reaction energies, and potential energy curves. Compared to the Pulay-Saeb{\o} ansatz, we find that these approximations exhibit favourable accuracy and computational times, while yielding smooth potential energy curves.
Chan Garnet K. -L.
Kurashige Yuki
Manby Frederick R.
Yang Jun
No associations
LandOfFree
Tensor factorizations of local second-order Møller Plesset theory 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 Tensor factorizations of local second-order Møller Plesset theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Tensor factorizations of local second-order Møller Plesset theory will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-312517