Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3528935
Keywords
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Funding
- Ministry of Education, Culture, Sports, Science, and Technology-Japan (MEXT) [21750028]
- Multi-Physics Phenomena of the Japan Science and Technology Agency
- National Science Foundation [CHE-0645380]
- Grants-in-Aid for Scientific Research [21750028] Funding Source: KAKEN
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Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we first describe a general view of tensor factorization for the compact representation of electronic wavefunctions. Next, we use this language to construct a low-complexity representation of the doubles amplitudes in local second-order Moller-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-Saebo 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-Saebo ansatz, we find that these approximations exhibit favorable accuracy and computational times while yielding smooth potential energy curves. (C) 2011 American Institute of Physics. [doi:10.1063/1.3528935]
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