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Related Concept Videos

Magnetic Field due to Moving Charges01:25

Magnetic Field due to Moving Charges

A stationary charge creates and interacts with the electric field, while a moving charge creates a magnetic field.
Consider a point charge moving with a constant velocity. Like the electric field, the magnetic field at any point is directly proportional to the magnitude of the charge and inversely proportional to the square of the distance between the source point and the field point. However, unlike the electric field, the magnetic field is always perpendicular to the plane containing the line...
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
Two-Dimensional (2D) NMR: Overview01:12

Two-Dimensional (2D) NMR: Overview

The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse.
Electrostatic Boundary Conditions in Dielectrics01:27

Electrostatic Boundary Conditions in Dielectrics

When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
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The de Broglie Wavelength02:32

The de Broglie Wavelength

In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
Continuous Charge Distributions01:17

Continuous Charge Distributions

Imagine a bucket of water. It contains many molecules, of the order of 1026 molecules. Thus, although it contains discrete elements (molecules) at the microscopic level, macroscopically, it can be considered continuous. Small volume elements of water, infinitesimal compared to the bulk of the bucket's volume, still contain many molecules. Under this framework, quantized matter is approximated as continuous for practical purposes.
The electric charge can also be subjected to an analogical...

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Related Experiment Video

Updated: Jul 17, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Published on: October 12, 2019

Exploring charge density waves in two-dimensional NbSe2 with machine learning.

Norma Rivano1, Francesco Libbi1, Chuin Wei Tan1

  • 1John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA USA.

Npj Computational Materials
|July 16, 2026
PubMed
Summary

We developed machine-learning potentials to accurately model charge density waves (CDWs) in niobium diselenide (NbSe2) at the atomic level. This enables efficient simulations of CDW properties and their impact on superconductivity in 2D materials.

Keywords:
Materials sciencePhysics

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Last Updated: Jul 17, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Published on: October 12, 2019

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11:33

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics

Published on: January 19, 2018

Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Niobium diselenide (NbSe2) exhibits superconductivity and charge density waves (CDWs) even in its monolayer form.
  • Accurate modeling of CDWs in NbSe2 is computationally expensive using traditional first-principles methods.

Purpose of the Study:

  • To develop a machine-learning interatomic potential (MLIP) workflow for simulating CDWs in NbSe2.
  • To capture the effects of layer number, twist angle, and strain on CDW behavior.
  • To enable efficient and reliable simulations of CDW phases and dynamics.

Main Methods:

  • Trained machine-learning interatomic potentials (MLIPs) using the E(3)-equivariant Allegro architecture.
  • Focused on capturing structural and dynamical signatures of CDWs in mono- and bilayer NbSe2.
  • Employed targeted dataset design and hyperparameter tuning for improved accuracy, especially for vibrational properties.

Main Results:

  • Successfully modeled CDW lattice distortions and their sensitivity to dimensionality and stacking.
  • Demonstrated the capability to simulate commensurate and incommensurate CDW phases.
  • Estimated transition temperatures and phonon properties using advanced computational techniques.

Conclusions:

  • The developed MLIPs provide a computationally efficient route to study CDWs in NbSe2 and other 2D materials.
  • This approach facilitates the exploration of electron-phonon coupling and superconductivity.
  • Opens avenues for designing novel 2D materials with tailored electronic properties.