期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 2, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4923367
关键词
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资金
- EPSRC [EP/K018965/1, EP/J012742/1]
- National Science Foundation CAREER Award [CHE-1057112]
- EPSRC [EP/K018965/1, EP/J012742/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [1254393, EP/J012742/1, EP/K018965/1] Funding Source: researchfish
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1057112] Funding Source: National Science Foundation
Methods where an accurate wavefunction is embedded in a density-functional description of the surrounding environment have recently been simplified through the use of a projection operator to ensure orthogonality of orbital subspaces. Projector embedding already offers significant performance gains over conventional post-Hartree-Fock methods by reducing the number of correlated occupied orbitals. However, in our first applications of the method, we used the atomic-orbital basis for the full system, even for the correlated wavefunction calculation in a small, active subsystem. Here, we further develop our method for truncating the atomic-orbital basis to include only functions within or close to the active subsystem. The number of atomic orbitals in a calculation on a fixed active subsystem becomes asymptotically independent of the size of the environment, producing the required O(N-0) scaling of cost of the calculation in the active subsystem, and accuracy is controlled by a single parameter. The applicability of this approach is demonstrated for the embedded many-body expansion of binding energies of water hexamers and calculation of reaction barriers of SN2 substitution of fluorine by chlorine in alpha-fluoroalkanes. (C) 2015 AIP Publishing LLC.
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