Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 15, Issue 11, Pages 6085-6096Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00682
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Funding
- U.S. Department of Energy [DE-SC0018326]
- U.S. Department of Energy (DOE) [DE-SC0018326] Funding Source: U.S. Department of Energy (DOE)
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We present a strategy to generate concentrically local orbitals for the purpose of decreasing the computational cost of wave function-in-density functional theory (WF-in-DFT) embedding. The concentric localization is performed for the virtual orbitals by first projecting the virtual space onto atomic orbitals centered on the embedded atoms. Using a one-particle operator, these projected orbitals are then taken as a starting point to iteratively span the virtual space, recursively creating virtual orbital shells with consecutively decreasing correlation energy recovery at each iteration. This process can be repeated to convergence, allowing for tunable accuracy. Assessment of the proposed scheme is performed by application to the potential energy diagram of the Menshutkin reaction of chloromethane and ammonia inside a segment of a carbon nanotube and the torsional potential of a simplified version of the retinal chromophore.
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