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Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization

preprint
revised on 10.07.2019 and posted on 11.07.2019 by Daniel Claudino, Nicholas Mayhall

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 used as 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.

Funding

Ab initio design of quantum molecular magnets for information applications

Basic Energy Sciences

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History

Email Address of Submitting Author

dclaudino@vt.edu

Institution

Virginia Tech

Country

USA

ORCID For Submitting Author

0000-0002-8860-0689

Declaration of Conflict of Interest

No conflict of interest

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