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Issue 31, 2016
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Constrained subsystem density functional theory

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Constrained Subsystem Density Functional Theory (CSDFT) allows to compute diabatic states for charge transfer reactions using the machinery of the constrained DFT method, and at the same time is able to embed such diabatic states in a molecular environment via a subsystem DFT scheme. The CSDFT acronym is chosen to reflect the fact that on top of the subsystem DFT approach, a constraining potential is applied to each subsystem. We show that CSDFT can successfully tackle systems as complex as single stranded DNA complete of its backbone, and generate diabatic states as exotic as a hole localized on a phosphate group as well as on the nucleobases. CSDFT will be useful to investigators needing to evaluate the environmental effect on charge transfer couplings for systems in condensed phase environments.

Graphical abstract: Constrained subsystem density functional theory

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The article was received on 25 Jan 2016, accepted on 14 Apr 2016 and first published on 14 Apr 2016

Article type: Paper
DOI: 10.1039/C6CP00528D
Citation: Phys. Chem. Chem. Phys., 2016,18, 21172-21178

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    Constrained subsystem density functional theory

    P. Ramos and M. Pavanello, Phys. Chem. Chem. Phys., 2016, 18, 21172
    DOI: 10.1039/C6CP00528D

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