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Linear Approximation in Frequency Domain01:26

Linear Approximation in Frequency Domain

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Linear systems are characterized by two main properties: superposition and homogeneity. Superposition allows the response to multiple inputs to be the sum of the responses to each individual input. Homogeneity ensures that scaling an input by a scalar results in the response being scaled by the same scalar.
In contrast, nonlinear systems do not inherently possess these properties. However, for small deviations around an operating point, a nonlinear system can often be approximated as linear....
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Linearization and Approximation01:26

Linearization and Approximation

204
Linearization is a mathematical technique used to approximate complex, nonlinear functions with simpler linear models in the vicinity of a chosen reference point. The method is based on the idea that, although a function may be difficult to evaluate exactly, its behavior near a specific input value can often be closely approximated by the tangent line at that point. This approach is particularly useful when small deviations from a known value are involved.Consider the square root function, for...
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Linear Approximation in Time Domain01:21

Linear Approximation in Time Domain

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Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
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¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
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The Small x Assumption02:20

The Small x Assumption

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If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration. This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...
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Quantitative Aspects of Drug-Receptor Interaction01:30

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The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower...
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Related Experiment Video

Updated: Apr 14, 2026

Setting Limits on Supersymmetry Using Simplified Models
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Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation.

Jakob S Kottmann1, Sebastian Höfener2, Florian A Bischoff1

  • 1Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin, Germany. florian.bischoff@hu-berlin.de.

Physical Chemistry Chemical Physics : PCCP
|April 28, 2015
PubMed
Summary
This summary is machine-generated.

This study introduces an efficient multi-resolution analysis (MRA) method for calculating configuration interaction singles (CIS) excitation energies. The MRA-CIS approach accurately computes excited states, including Rydberg states, at the basis set limit for organic molecules.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate computation of excited states is crucial for understanding molecular properties.
  • Basis-set convergence remains a challenge in excited-state calculations.
  • Conventional methods often require large, diffuse basis sets for accurate results.

Purpose of the Study:

  • To develop an efficient implementation of configuration interaction singles (CIS) using multi-resolution analysis (MRA).
  • To address basis-set convergence issues in excited-state computations.
  • To enable accurate prediction of excitation energies and oscillator strengths for valence and Rydberg states.

Main Methods:

  • Implementation of CIS excitation energy and oscillator strength calculations within the MRA framework.
  • Adaptive construction of excited states using MRA ground-state orbitals.
  • Testing on organic molecules with varying basis sets and states.

Main Results:

  • MRA-CIS provides accurate excited-state computations at the basis set limit.
  • Consistent quality for both valence and low-lying Rydberg states is achieved.
  • The MRA-CIS method is competitive with conventional LCAO calculations for medium-sized molecules.

Conclusions:

  • The MRA-CIS approach offers an efficient and accurate method for calculating excitation energies.
  • This method is particularly valuable for predicting molecular electronic absorption spectra.
  • It provides a way to achieve basis-set limit accuracy without special treatments.