弥合基于变压器的神经网络和用于量子化学的张量网络之间的差距
Bowen Kan1,2, Yingqi Tian1, Yangjun Wu3
1Institute of Computing Technology, Chinese Academy of Sciences, Beijing 100190, China.
Journal of chemical theory and computation
|April 8, 2025
概括
本研究介绍了QiankunNet,一种新的神经网络量子状态 (NNQS) 方法,它将张量网络状态与变压器结合起来. 它增强了具有大活性空间的复杂分子系统的精度和融合.
科学领域:
- 量子化学 是一个量子化学.
- 计算物理 计算物理
- 材料科学 材料科学 材料科学
背景情况:
- 神经网络量子状态 (NNQS) 方法显示出对初始量子化学的希望.
- 使用NNQS计算具有大活性空间的分子系统仍然是一个挑战.
- 现有的方法在强烈相关的制度中难以准确和趋同.
研究的目的:
- 开发一种新的方法,提高NNQS准确性和对大型活动空间的融合.
- 将张量网络状态与基于变压器的NNQS (QiankunNet) 集成.
- 改进复杂分子系统的量子状态表示.
主要方法:
- 开发了基于变压器的NNQS架构QiankunNet.
- 将变形张量网络状态转化为活动空间配置交互波函数.
- 调查的基于扫描的直接转换 (Conv.) 和纠驱动的遗传算法 (EDGA) 用于配置转换.
主要成果:
- 与预训练DMRG和合集群方法相比,QiankunNet实现了更高的准确性.
- 召集团的召集团 这种方法在配置转换方面表现出更高的效率.
- 在cc-pVDZ基础集中对具有很大的活性空间 (10e, 24o) 的H2O进行验证.
结论:
- 新的QiankunNet方法为大型活动空间提供了更高的准确性和融合.
- 在DMRG和QiankunNet之间建立了一个有效的例行程序.
- 这项工作为计算化学中先进的量子状态表示提供了一个有前途的方向.
相关概念视频
The Ideal Transformer
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In single-phase two-winding transformers, two windings are coiled around a magnetic core characterized by cross-sectional area A and magnetic permeability μ. A phasor current i1 enters the left winding while i2 exits the right winding, establishing the fundamental working of the transformer through electromagnetic principles.
Ampere's Law forms the basis of understanding the magnetic field within the transformer. It states that the integral of the magnetic field intensity's...
Ampere's Law forms the basis of understanding the magnetic field within the transformer. It states that the integral of the magnetic field intensity's...
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Equivalent Circuits for Practical Transformers
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The practical equivalent circuits of single-phase two-winding transformers exhibit significant deviations from their idealized versions due to the inherent properties of winding resistance and finite core permeability. These properties result in real and reactive power losses, affecting the transformer's performance. Understanding these deviations is crucial for designing more efficient transformers.
In a practical transformer, each winding exhibits resistance and leakage reactance. The...
In a practical transformer, each winding exhibits resistance and leakage reactance. The...
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Transformers in Distribution System
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Transformers in distribution systems can be broadly categorized into distribution substation transformers and other distribution transformers. They are crucial for stepping down high transmission voltages to levels suitable for distribution and end-user applications.
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Distribution substation transformers come in various ratings and typically use mineral oil for insulation and cooling. To prevent moisture and air from entering the oil, some transformers use an inert gas like nitrogen to fill the...
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Types Of Transformers
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Transformers can provide desired voltages to a circuit by modifying the number of turns in the secondary windings.
If the ratio of the number of turns in the secondary winding to that of the primary winding is greater than one, then the transformer is said to be a step-up transformer. In a step-up transformer, the voltage at the secondary winding is greater than the voltage applied at the primary winding.
However, if this ratio is less than one, the transformer is said to be a step-down...
If the ratio of the number of turns in the secondary winding to that of the primary winding is greater than one, then the transformer is said to be a step-up transformer. In a step-up transformer, the voltage at the secondary winding is greater than the voltage applied at the primary winding.
However, if this ratio is less than one, the transformer is said to be a step-down...
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Transformers with Off-Nominal Turns Ratios
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In scenarios involving parallel transformers with disparate ratings, developing per-unit models requires accommodating off-nominal turns ratios. This situation arises when the selected base voltages are not proportional to the transformer’s voltage ratings. Consider a transformer where the rated voltages are related by the term a. If the chosen voltage bases satisfy a relationship involving term b, term c is defined as the ratio of these bases. This ratio is then substituted into the...
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Energy Losses in Transformers
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In an ideal transformer, it is assumed that there are no energy losses, and, hence, all the power at the primary winding is transferred to the secondary winding. However, in reality, the transformers always have some energy losses, and, hence, the output power obtained at the secondary winding is less than the input power at the primary winding due to energy losses.
There are four main reasons for energy losses in transformers.
The first cause can be the high resistance of the...
There are four main reasons for energy losses in transformers.
The first cause can be the high resistance of the...
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