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Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
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Luminescence, the emission of light by a substance that has absorbed energy, is a process that involves the interaction of molecules with light. The energy-level diagram, or Jablonski diagram, is a graphical representation of these interactions, illustrating the various states and transitions a molecule can undergo. In a typical Jablonski diagram, the lowest horizontal line represents the ground-state energy of the molecule, which is usually a singlet state. This state represents the energies...
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Ladder diagrams are useful for evaluating equilibria involving metal-ligand complexes. The vertical scale of the ladder diagram represents the concentration of unreacted or free ligand, pL. The horizontal lines on the scale depict the log of stepwise formation constants for metal-ligand complexes and indicate the dominant species in all the regions.
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The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Coordinate Descent Full Configuration Interaction for Excited States.

Zhe Wang1, Zhiyuan Zhang2, Jianfeng Lu1,3

  • 1Department of Mathematics, Duke University, Durham, North Carolina 27708-0187, United States.

Journal of Chemical Theory and Computation
|October 23, 2023
PubMed
Summary

A new excited state method, xCDFCI, efficiently computes low-lying excited states using a multicolumn coordinate descent approach. This method accurately determines molecular properties and binding curves for systems like H2O and N2.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Accurate computation of excited states is crucial for understanding molecular properties and reactions.
  • Full Configuration Interaction (FCI) methods provide high accuracy but are computationally expensive.
  • Existing methods face challenges in efficiently calculating multiple low-lying excited states.

Purpose of the Study:

  • To develop an efficient excited state method within the configuration interaction framework.
  • To extend the coordinate descent full configuration interaction (CDFCI) to a multicolumn version for excited states.
  • To enable accurate and efficient computation of low-lying excited states and molecular properties.

Main Methods:

  • Proposed an efficient excited state method named xCDFCI.
  • Extended the unconstrained nonconvex optimization problem in CDFCI to a multicolumn version.
  • Employed a tailored coordinate descent method with approximated gradients for determinant selection and coefficient updates.
  • Implemented deterministic compression to manage memory usage.

Main Results:

  • Successfully calculated five low-lying excited states and the ground state for H2O and N2 molecules using the cc-pVDZ basis set.
  • Achieved accurate binding curves for the carbon dimer, including the ground state and four excited states, with chemical accuracy.
  • Demonstrated the efficiency and accuracy of xCDFCI for excited state computations.

Conclusions:

  • xCDFCI is an efficient and accurate method for computing low-lying excited states.
  • The multicolumn extension of CDFCI effectively addresses excited state calculations.
  • The method shows promise for benchmarking molecular properties and reaction pathways.