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Updated: Jul 12, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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全球神经网络潜力与明确的多体函数,用于更好地描述复杂的潜在能量表面

Pei-Lin Kang1, Zheng-Xin Yang1, Cheng Shang1

  • 1Collaborative Innovation Center of Chemistry for Energy Material (iChem), Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China.

Journal of chemical theory and computation
|October 19, 2023
PubMed
概括

我们介绍了G-MBNN,这是一个新的机器学习潜力 (MLP) 架构,通过结合多体能量术语来改进原子模拟. 这种方法提高了复杂系统的准确性,解决了当前化学反应和远程相互作用的MLP的局限性.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids08:04

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Published on: May 27, 2020

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

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相关概念视频

Thermodynamic Potentials01:26

Thermodynamic Potentials

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...
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Gravitational Potential Energy01:14

Gravitational Potential Energy

Potential energy is not just a property of each object, but also a property of the interactions between objects in a chosen system. For each type of interaction present in a system, there is a corresponding type of potential energy. The total potential energy of the system is the sum of the potential energies of all the objects. Potential energy can be classified into two major categories: gravitational potential energy and elastic potential energy. The potential energy associated with a...
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Gauss's Law01:07

Gauss's Law

If a closed surface does not have any charge inside where an electric field line can terminate, then the electric field line entering the surface at one point must necessarily exit at some other point of the surface. Therefore, if a closed surface does not have any charges inside the enclosed volume, then the electric flux through the surface is zero. What happens to the electric flux if there are some charges inside the enclosed volume? Gauss's law gives a quantitative answer to this question.
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Force and Potential Energy in Three Dimensions01:04

Force and Potential Energy in Three Dimensions

Consider a particle moving under the action of a conservative force that has components along each coordinate axis. Each component of force is a function of the coordinates. The potential energy function U is also a function of all three spatial coordinates. Force in one dimension can be written as the negative ratio of potential energy change to the displacement along that coordinate. For minimal displacement, the ratios become derivatives. If a function has many variables, the derivative only...
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Potential Energy due to Gravitation01:27

Potential Energy due to Gravitation

Since gravitational force is a conservative force, the amount of work done to move an object between two points in the gravitational field in which it resides is independent of the path taken. Thus, similar to the gravitational field, a gravitational potential energy function can be defined, which depends only on spatial coordinates.
Consider a mass gravitationally bound to another object. For example, the Earth is gravitationally bound to the Sun’s gravitational field. The potential...
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Gravitational Potential Energy for Extended Objects01:07

Gravitational Potential Energy for Extended Objects

Consider a system comprising several point masses. The coordinates of the center of mass for this system can be expressed as the summation of the product of each mass and its position vector divided by the total mass:
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