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Related Concept Videos

Atomic Nuclei: Nuclear Relaxation Processes01:23

Atomic Nuclei: Nuclear Relaxation Processes

In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis. This...
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
Atomic Nuclei: Types of Nuclear Relaxation01:28

Atomic Nuclei: Types of Nuclear Relaxation

Nuclear relaxation restores the equilibrium population imbalance and can occur via spin–lattice or spin–spin mechanisms, which are first-order exponential decay processes.
In spin–lattice or longitudinal relaxation, the excited spins exchange energy with the surrounding lattice as they return to the lower energy level. Among several mechanisms that contribute to spin–lattice relaxation, magnetic dipolar interactions are significant. Here, the excited nucleus transfers energy to a nearby...
Atomic Spectroscopy: Effects of Temperature01:27

Atomic Spectroscopy: Effects of Temperature

Atomization, converting samples into gas-phase atoms and ions, is essential for atomic spectroscopy. The flame temperature required for atomization affects the efficiency of the atomic spectroscopic methods by increasing the atomization efficiency and the relative population of the excited and ground states.
At thermal equilibrium, the relative populations of excited and ground state atoms can be estimated using the Maxwell–Boltzmann distribution. For example, an increase in temperature from...
Atomic Nuclei: Nuclear Spin01:08

Atomic Nuclei: Nuclear Spin

All atomic particles possess an intrinsic angular momentum, or 'spin'. Electrons, protons, and neutrons each have a spin value of ½, although protons and neutrons in nuclei may have higher half-integer spins owing to energetic factors.
Atomic nuclei have a net nuclear spin, , which can have an integer or half-integer value. In atomic nuclei, the spins of protons are paired against each other but not with neutrons, and vice versa. Consequently, an even number of protons does not contribute to...
Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of one, the...

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Updated: Jun 21, 2026

Preparing an Isotopically Pure 229Th Ion Beam for Studies of 229mTh
10:42

Preparing an Isotopically Pure 229Th Ion Beam for Studies of 229mTh

Published on: May 3, 2019

Nuclear quantum effects in solids using a colored-noise thermostat.

Michele Ceriotti1, Giovanni Bussi, Michele Parrinello

  • 1Computational Science, Department of Chemistry and Applied Biosciences, ETH Zürich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland. michele.ceriotti@phys.chem.ethz.ch

Physical Review Letters
|August 8, 2009
PubMed
Summary

This study introduces a new method using a non-Markovian Langevin equation to simulate quantum effects in ion dynamics. The approach accurately reproduces quantum behavior efficiently, offering a computational advantage over traditional methods.

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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

Related Experiment Videos

Last Updated: Jun 21, 2026

Preparing an Isotopically Pure 229Th Ion Beam for Studies of 229mTh
10:42

Preparing an Isotopically Pure 229Th Ion Beam for Studies of 229mTh

Published on: May 3, 2019

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

Area of Science:

  • Computational Physics
  • Quantum Mechanics
  • Materials Science

Background:

  • Classical dynamics simulations often neglect quantum effects in ionic systems.
  • Accurately modeling quantum corrections is computationally intensive.
  • Existing methods require significant system-specific details.

Purpose of the Study:

  • To develop an efficient method for incorporating quantum corrections into classical ion dynamics.
  • To provide a way to simulate quantum-mechanical behavior with minimal prior system knowledge.
  • To apply and validate the method for materials like diamond and ice Ih.

Main Methods:

  • Utilizing a non-Markovian Langevin equation framework.
  • Fitting the noise correlation function to match quantum fluctuations.
  • Applying a thermostat to simulate systems like diamond and ice Ih.

Main Results:

  • The method successfully reproduces quantum-mechanical behavior of ions.
  • Fluctuations in position and momentum are accurately controlled via vibrational frequency.
  • Achieved results comparable to path-integral methods.
  • Demonstrated significant reduction in computational cost.

Conclusions:

  • The non-Markovian Langevin equation offers an efficient alternative for quantum corrections in quasiharmonic systems.
  • This method provides a computationally feasible approach for simulating quantum dynamics in materials.
  • Applicable to various systems, including condensed matter like diamond and ice Ih.