Mariana Rossi1, Kevin Rossi2,3, Alan M Lewis4

  • 1Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.

概括

本研究介绍了对称性适应的内核函数用于原子学机器学习,有效地预测电子密度对电场的反应. 该方法准确地模拟分子和材料的静电性质,即使对于大型系统.

相关概念视频

Electric Field of a Continuous Line Charge01:19

Electric Field of a Continuous Line Charge

In physics, symmetry in a system means that something in the considered system remains unchanged due to a specific operation to which it is subjected. For example, consider a horizontal square. The square looks the same if its right and left sides are interchanged. Hence, it is symmetric under a right-left interchange.
In calculations of electric fields, symmetry is of great use. For example, while calculating electric fields of continuous charge distributions.
Consider a line element with a...
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Gauss's Law: Spherical Symmetry01:26

Gauss's Law: Spherical Symmetry

A charge distribution has spherical symmetry if the density of charge depends only on the distance from a point in space and not on the direction. In other words, if the system is rotated, it doesn't look different. For instance, if a sphere of radius R is uniformly charged with charge density ρ0, then the distribution has spherical symmetry. On the other hand, if a sphere of radius R is charged so that the top half of the sphere has a uniform charge density ρ1 and the bottom half...
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Electric Field of a Charged Disk01:23

Electric Field of a Charged Disk

The simplest case of a surface charge distribution is the uniformly charged disk. Calculating its electric field also helps us calculate the electric field of a large plane of charge.
The system's symmetry is in the cylindrical directions across the plane of the charge. As a result, the electric fields created by various surface charge elements nullify each other in the direction parallel to the surface. Thereby, the resulting electric field is perpendicular to the plane. Since the disk is...
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Electric Field of Two Equal and Opposite Charges01:30

Electric Field of Two Equal and Opposite Charges

Atoms generally contain the same number of positively and negatively charged particles, protons, and electrons. Hence, they are electrically neutral. However, the centers of the positive and negative charges do not always coincide. In such a scenario, the electric field of an atom may not be zero.
A separation of the positive and negative charges can lead to a weak, remnant effect of the positive and negative charges. The expectation is that the more the distance between the positive and...
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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.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's...
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Gauss's Law: Planar Symmetry01:27

Gauss's Law: Planar Symmetry

A planar symmetry of charge density is obtained when charges are uniformly spread over a large flat surface. In planar symmetry, all points in a plane parallel to the plane of charge are identical with respect to the charges. Suppose the plane of the charge distribution is the xy-plane, and the electric field at a space point P with coordinates (x, y, z) is to be determined. Since the charge density is the same at all (x, y) - coordinates in the z = 0 plane, by symmetry, the electric field at P...
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