通过将碎片化方法与神经网络潜力集成来进行大规模计算
Rei Oshima1, Mikito Fujinami2, Yuya Nakajima3
1Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo, Japan.
Journal of computational chemistry
|July 24, 2025
概括
一种新的碎片化方法允许使用神经网络潜力 (NNP) 进行大规模分子模拟. 这种技术准确地重建了系统能量,使得超过一百万个原子的模拟成为可能.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 分子动力学分子动力学
背景情况:
- 神经网络潜力 (NNP) 提供了高效的分子模拟.
- 传统NNP的扩展限制阻碍了大规模系统建模.
研究的目的:
- 引入使用NNP进行大规模分子模拟的碎片化方法.
- 为了克服当前NNP模拟的原子局限性.
主要方法:
- 系统分割成立方形碎片.
- 能量重建的多体膨胀形式主义.
- 基于距离的切线近似.
主要成果:
- 精确的能量重建与三体相互作用和26个邻居.
- 对于各种晶体,每原子能量误差减少到0.04 eV以内.
- 能够对高达100万个原子的系统进行模拟.
- 在三体计算中,缩放指数低于1.64.
结论:
- 碎片化方法显著提高了NNP模拟的规模.
- 这种方法对于极大的系统在计算上是可行的.
- 开辟了在前所未有的规模上模拟复杂材料和现象的可能性.
相关概念视频
Calculations of Electric Potential I
2.1K
Consider a ring of radius R with a uniform charge density λ. What will the electric potential be at point M, which is located on the axis of the ring at a distance x from the center of the ring?
The ring is divided into infinitesimal small arcs such that point M is equidistant from all the arcs. Here, the cylindrical coordinate system is used to calculate the electric potential at point M. A general element of the arc between angles θ and θ + dθ is of the...
The ring is divided into infinitesimal small arcs such that point M is equidistant from all the arcs. Here, the cylindrical coordinate system is used to calculate the electric potential at point M. A general element of the arc between angles θ and θ + dθ is of the...
2.1K
Calculations of Electric Potential II
1.8K
An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...
Consider a...
1.8K
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving
101
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
101


