Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 31, Pages 21032-21039Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp00310a
Keywords
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Funding
- NSF [CHE-1362825]
- Research Computing and Cyberinfrastructure, a unit of Information Technology Services at Penn State
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1362825] Funding Source: National Science Foundation
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Subsystem density functional theory (subsystem DFT) is a DFT partitioning method that is exact in principle, but depends on approximations to the kinetic energy density functional (KEDF). One may avoid the use of approximate KEDFs by ensuring that the inter-subsystem molecular orbitals are orthogonal, termed external orthogonality (EO). We present a method that extends a subsystem DFT method, that includes EO, into the time-dependent DFT (TDDFT) regime. This method therefore removes the need for approximations to the kinetic energy potential and kernel, and we show that it can accurately reproduce the supermolecular TDDFT results for weakly and strongly coupled subsystems, and for systems with strongly overlapping densities (where KEDF approximations traditionally fail).
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