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Generation and Coherent Control of Pulsed Quantum Frequency Combs
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Constrained subsystem density functional theory.

Pablo Ramos1, Michele Pavanello1

  • 1Department of Chemistry, Rutgers University, Newark, NJ 07102, USA. m.pavanello@rutgers.edu.

Physical Chemistry Chemical Physics : PCCP
|April 22, 2016
PubMed
Summary
This summary is machine-generated.

Constrained Subsystem Density Functional Theory (CSDFT) computes diabatic states for charge transfer reactions within complex molecular environments. This method is valuable for assessing environmental impacts on charge transfer couplings in condensed phases.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Biophysics

Background:

  • Accurate computation of diabatic states is crucial for understanding charge transfer reactions.
  • Existing methods often struggle to embed these states within complex molecular environments.

Purpose of the Study:

  • To introduce and validate Constrained Subsystem Density Functional Theory (CSDFT) for calculating diabatic states.
  • To demonstrate CSDFT's capability in handling complex biological systems and condensed phase environments.

Main Methods:

  • CSDFT combines constrained DFT with subsystem DFT.
  • A constraining potential is applied to each subsystem within the DFT framework.
  • The method is applied to complex systems like single-stranded DNA.

Main Results:

  • CSDFT successfully computes diabatic states for charge transfer reactions.
  • The method can embed diabatic states within a molecular environment.
  • Exotic diabatic states, such as holes on phosphate groups and nucleobases, were generated for DNA.

Conclusions:

  • CSDFT is a powerful tool for investigating charge transfer in complex systems.
  • It enables the evaluation of environmental effects on charge transfer couplings.
  • The method is particularly useful for condensed phase environments and biomolecular systems.