神经网络学习了保利潜力,用于推进无轨密度函数理论
Aparna Gangwar1, Satya S Bulusu1, Arup Banerjee2,3
1Department of Chemistry, Indian Institute of Technology Indore, Simrol, Indore 453552, India.
The Journal of chemical physics
|December 21, 2023
概括
研究人员开发了一个神经网络来表示保利潜力,这对于无轨道密度函数理论至关重要. 这种机器学习方法准确地计算了保利动能,推进了电子结构计算.
科学领域:
- 计算物理 计算物理
- 量子化学 是一个量子化学.
- 材料科学 材料科学 材料科学
背景情况:
- 保利动能函数及其导数保利电位对于电子结构计算中的无轨密度函数理论 (OF-DFT) 是必不可少的.
- 保利函数和潜在的确切形式是未知的,需要在OF-DFT方法中进行近似.
- 准确的保利电位对于提高OF-DFT的效率和可靠性至关重要.
研究的目的:
- 开发一个新的,基于机器学习的保利潜力的表示.
- 在1D模型系统中使用此表示来准确计算保利运动能.
- 推进机器学习在无轨密度函数理论中的应用.
主要方法:
- 开发了一个前神经网络来表示保利潜力.
- 使用基础函数扩展电子密度,以扩张系数作为神经网络输入.
- 用基于神经网络的保利电位解决了欧勒方程,以获得基态密度.
- 通过功能和潜能之间的确切关系计算了保利运动能.
主要成果:
- 成功创建了一个基于神经网络的代表,用于1D系统中的保利潜力.
- 精确计算了使用开发的神经网络的基态密度和保利动能.
- 证明神经网络衍生的保利动能和·泽克尔动能的总和准确地估计了总动能.
- 展示了一种计算保利电位和动能而不需要函数导数的方法.
结论:
- 开发的神经网络方法为计算保利电位和动能提供了准确的方法.
- 这项工作代表了将机器学习整合到无轨道密度函数理论中的重要一步.
- 该方法有可能提高OF-DFT在复杂电子结构问题上的准确性和适用性.
更多相关视频
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
8.4K
13:56Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
7.7K
相关概念视频
03:06The Pauli Exclusion Principle
37.7K
The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
37.7K
02:35Molecular Orbital Theory I
32.1K
Overview of Molecular Orbital Theory
32.1K
02:44Atomic Orbitals
33.6K
An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
33.6K
02:40MO Theory and Covalent Bonding
10.5K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.5K
03:51Molecular Orbital Theory II
19.2K
Molecular Orbital Energy Diagrams
19.2K
02:38Valence Bond Theory and Hybridized Orbitals
19.4K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
19.4K