对莱纳德-斯潜力的新替代方案
Pablo Moscato1, Mohammad Nazmul Haque2,3
1School of Information and Physical Sciences, The University of Newcastle, Callaghan, NSW, 2308, Australia. Pablo.Moscato@newcastle.edu.au.
Scientific reports
|May 15, 2024
概括
我们开发了一种新的分析连续分数方法,以高效地从贵重气体的初始数据中近似计算原子间潜力. 这种方法为,,,,,和提供了准确和计算可行的建模.
科学领域:
- 计算化学计算化学
- 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:
- 准确的原子间电位对于模拟材料特性至关重要.
- 最初的计算提供了高可靠性数据,但在计算上昂贵.
- 现有的潜在近似方法的准确性或效率可能受到限制.
研究的目的:
- 开发一种新的,计算效率高的方法,用于近似计算两体原子间潜力.
- 用分析连续分数和迪里克莱多项式来表示未知潜力.
- 为验证该方法与贵重气体的初始数据进行验证.
主要方法:
- 将原子间潜能表示为分析连续分数.
- 使用迪里克莱多项式进行潜在近似.
- 将模型与Xenon,Krypton,Argon,Neon和Helium的初始数据相匹配.
- 调查非线性优化挑战和并行化机会.
主要成果:
- 通过使用截断的连续分数,实现了对Xe,Kr,Ar和Ne的ab initio数据的近似和计算效率高.
- 通过使用单变量函数和截断的连续分数,发现了对的简单,准确的近似.
- 确定了一个迪里克莱特多项式,在吸引和排斥区域中为提供了很好的适合性.
- 在各种贵重气体中证明了该方法的有效性.
结论:
- 分析连续分数提供了一个强大的工具,用于从ab initio数据中近似计算原子间电位.
- 拟议的方法为现有方法提供了一个计算效率高,准确的替代方案.
- 这些发现对材料建模和涉及贵重气体的模拟有意义.
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
07:31Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
Published on: September 1, 2023
2.2K
相关概念视频
01:13Force and Potential Energy in One Dimension
5.4K
Force can be calculated from the expression for potential energy, which is a function of position. The component of a conservative force, in a particular direction, equals the negative of the derivative of the corresponding potential energy with respect to the displacement in that direction. For regions where potential energy changes rapidly with displacement, the work done and force is maximum. Also, when force is applied along the positive coordinate axis, the potential energy decreases with...
5.4K
01:26Thermodynamic Potentials
824
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
824
01:16Potential-Energy Criterion for Equilibrium
537
Potential energy or potential function plays an essential role in determining the stability of a mechanical system. If a system is subjected to both gravitational and elastic forces, the potential function of the system can be expressed as the algebraic sum of gravitational and elastic potential energy. If the system is in equilibrium and is displaced by a small amount, then the work done on the system equals the negative of the change in the system's potential energy from the initial to...
537
01:29Potential Due to a Polarized Object
397
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
397
01:09Potential Energy
671
A conservative force, such as a gravitational or elastic force, gives the body the capacity to do work. This capacity, measured as the potential energy, depends on the body's location or “position” relative to a fixed reference position or datum. The gravitational potential energy is considered zero at the reference point. Suppose a body is located at some vertical distance above a fixed horizontal reference or datum. In that case, the weight of the body has positive...
671
01:16Types of Potential Energy
7.0K
Potential energy is also known as energy at rest or stored energy. Common types of potential energy include the gravitational potential energy stored in an apple hanging from a tree, the electrical potential energy stored in an object due to the attraction or repulsion of electric charges, and the chemical potential energy stored in the bonds between atoms and molecules. Additionally, the nuclear energy stored in an atomic nucleus and the elastic energy stored in a stretched spring due to its...
7.0K