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Feedback control systems are categorized in various ways based on their design, analysis, and signal types.
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The RLC circuit impedance is defined as the ratio of the supply voltage to the circuit current. Resonance in such a circuit occurs when the imaginary part of this impedance equals zero. This specific condition means that the inductive reactance is exactly equal to the capacitive reactance. The frequency at which this happens is known as the resonant frequency. Mathematically, the resonant frequency is inversely proportional to the square root of the product of the inductance (L) and capacitance...
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Linear Response Selected Configuration Interaction.

Peter Reinholdt1, Erik Kjellgren1, Jacob Kongsted1

  • 1Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense, Denmark.

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|December 16, 2025
PubMed
Summary
This summary is machine-generated.

Selected configuration interaction (SCI) methods now compute molecular response properties using a new linear response (LR) framework. This extended approach achieves near-full configuration interaction (FCI) accuracy for complex systems, enhancing computational chemistry capabilities.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Selected configuration interaction (SCI) methods approximate full configuration interaction (FCI) energies efficiently.
  • Conventional SCI determinant selection primarily optimizes energy, potentially omitting crucial determinants for wave function response.
  • Accurate computation of molecular response properties is vital for understanding chemical phenomena.

Purpose of the Study:

  • To extend selected configuration interaction (SCI) methods to compute molecular response properties.
  • To introduce a linear response (LR) framework for SCI, enabling the calculation of properties beyond energies.
  • To develop new determinant selection criteria for improved response property calculations.

Main Methods:

  • Introduction of a linear response (LR) framework for SCI methods.
  • Development of two novel determinant selection criteria motivated by linear response theory.
  • Application of a damped LR formulation for computing spectra and coupling constants.

Main Results:

  • LR-SCI systematically converges to FCI limit for static polarizabilities.
  • Accurate computation of water K-edge X-ray absorption spectrum in large active spaces.
  • Achieved superior accuracy for NMR spin-spin coupling constants in water compared to CCSDT methods.

Conclusions:

  • LR-SCI provides a powerful method for calculating molecular response properties with near-FCI accuracy.
  • This approach extends the applicability of SCI methods to systems previously inaccessible to exact FCI calculations.
  • LR-SCI represents a significant advancement in computational quantum chemistry for response property prediction.