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Related Concept Videos

Bandpass Sampling01:17

Bandpass Sampling

In signal processing, bandpass sampling is an effective technique for sampling signals that have most of their energy concentrated within a narrow frequency band. This type of signal is known as a bandpass signal. The key principle of bandpass sampling involves sampling the signal at a rate that is greater than twice the signal's bandwidth to prevent aliasing.
A bandpass signal has a spectrum with a lower frequency limit, denoted as ω1, and an upper frequency limit, denoted as ω2. The spectrum...
Propagation of Waves01:07

Propagation of Waves

When a wave propagates from one medium to another, part of it may get reflected in the first medium, and part of it may get transmitted to the second medium. In such a case, the interface of the two mediums can be considered as a boundary that is neither fixed nor free.
Consider a scenario where a wave propagates from a string of low linear mass density to a string of high linear mass density. In such a case, the reflected wave is out of phase with respect to the incident wave, however the...
State Space Representation01:27

State Space Representation

The frequency-domain technique, commonly used in analyzing and designing feedback control systems, is effective for linear, time-invariant systems. However, it falls short when dealing with nonlinear, time-varying, and multiple-input multiple-output systems. The time-domain or state-space approach addresses these limitations by utilizing state variables to construct simultaneous, first-order differential equations, known as state equations, for an nth-order system.
Consider an RLC circuit, a...
Graphing the Wave Function01:13

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Sampling Plans01:23

Sampling Plans

Sampling is a crucial step in analytical chemistry, allowing researchers to collect representative data from a large population. Common sampling methods include random, judgmental, systematic, stratified, and cluster sampling.
Random sampling is a method where each member of the population has an equal chance of being selected for the sample. It involves selecting individuals randomly, often using random number generators or lottery-type methods. For example, when analyzing the properties of a...
Sampling Theorem01:15

Sampling Theorem

In signal processing, the analysis of continuous-time signals, denoted as x(t), often involves sampling techniques to convert these signals into discrete-time signals. This process is essential for digital representation and manipulation. A critical component in sampling is the train of impulses, characterized by the sampling interval and the sampling frequency. The relationship between these parameters and the original signal's properties dictates the success of the sampling process.

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Updated: May 22, 2026

High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
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Phase-space sampling of propagated wavefunctions.

J C Cooper1, A Kirrander1

  • 1Physical and Theoretical Chemistry Laboratory, South Parks Rd., Oxford OX1 3QZ, United Kingdom.

The Journal of Chemical Physics
|May 21, 2026
PubMed
Summary
This summary is machine-generated.

Propagated Wigner sampling transitions quantum dynamics to mixed quantum-classical trajectories. This novel method improves accuracy over standard surface hopping for non-adiabatic excited-state dynamics.

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Area of Science:

  • Quantum dynamics
  • Chemical physics
  • Computational chemistry

Background:

  • Simulating quantum dynamics is computationally demanding.
  • Mixed quantum-classical methods offer approximations but require accurate initial conditions.
  • Standard surface hopping can lack accuracy in certain scenarios.

Purpose of the Study:

  • To introduce propagated Wigner sampling for transitioning between quantum and mixed quantum-classical dynamics.
  • To generalize Wigner sampling for multi-state wavefunctions.
  • To improve the accuracy of trajectory-based simulations for non-adiabatic dynamics.

Main Methods:

  • Propagating initial dynamics quantum mechanically.
  • Calculating and sampling the Wigner function at a transition time.
  • Using trajectory-based surface hopping for the remaining dynamics.
  • Exploiting the Wigner phase-space representation.

Main Results:

  • The method accurately represents quantum dynamics.
  • Propagated Wigner sampling outperforms standard surface hopping on Tully models.
  • Strategies for generating trajectories from the Wigner function are proposed.

Conclusions:

  • Propagated Wigner sampling is an effective method for mixed quantum-classical simulations.
  • The approach enhances accuracy in non-adiabatic excited-state dynamics.
  • This method provides a valuable tool for complex chemical system simulations.