期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 7, 期 9, 页码 2780-2785出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct200263g
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资金
- Austrian Fonds zur Forderung der wissenschaftlichen Forschung (FWF) [F41]
- EPSRC [EP/J003867/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J003867/1] Funding Source: researchfish
We demonstrate that natural orbitals allow for reducing the computational cost of wave function based correlated calculations, especially for atoms and molecules in a large box, when a plane wave basis set under periodic boundary conditions is used. The employed natural orbitals are evaluated on the level of second-order Moller-Plesset perturbation theory (MP2), which requires a computational effort that scales as O(N-5), where N is a measure of the system size. Moreover, we find that a simple approximation reducing the scaling to O(N-4) yields orbitals that allow for a similar reduction of the number of virtual orbitals. The MP2 natural orbitals are applied to coupled-cluster singles and doubles (CCSD) as well as full configuration interaction Quantum Monte Carlo calculations of the H-2 molecule to test our implementation. Finally, the atomization energies of the LiH molecule and solid are calculated on the level of MP2 and CCSD.
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