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Updated: Sep 16, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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为了准确和稳固的数据驱动的多体潜能, permutationally Invariant Fourier 序列

Xuanyu Zhu1, Francesco Paesani1,2,3,4

  • 1Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, United States.

Journal of chemical theory and computation
|July 5, 2025
PubMed
概括

我们开发了一种使用变量不变的里埃序列 (PIFS) 的新方法,以防止机器学习潜力的非物理能量预测. 这提高了模拟稳定性和准确性,用于各种分子配置.

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相关概念视频

Trigonometric Fourier series01:17

Trigonometric Fourier series

Fourier series is a foundational mathematical technique that decomposes periodic functions into an infinite series of sinusoidal harmonics. This method enables the representation of complex periodic signals as sums of simple sine and cosine functions, facilitating their analysis and interpretation in various fields, including signal processing, acoustics, and electrical engineering.
The trigonometric Fourier series specifically expresses a periodic function with a defined period T using sine...
411
Convergence of Fourier Series01:21

Convergence of Fourier Series

The Fourier series is a powerful mathematical tool for representing periodic signals as an infinite sum of complex exponentials. In practice, this infinite series is truncated to a finite number of terms, yielding a partial sum. This truncation makes the approximation of the signal feasible but introduces certain challenges, particularly near discontinuities, known as the Gibbs phenomenon.
The Gibbs phenomenon refers to the persistent oscillations and overshoots that occur near discontinuities...
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Properties of Fourier series I01:20

Properties of Fourier series I

The Fourier series is a powerful tool in signal processing and communications, allowing periodic signals to be expressed as sums of sine and cosine functions. A foundational property of the Fourier series is linearity. If we consider two periodic signals, their linear combination results in a new signal whose Fourier coefficients are simply the corresponding linear combinations of the original signals' coefficients. This property is crucial in applications like frequency modulation (FM)...
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Properties of Fourier series II01:21

Properties of Fourier series II

Time scaling of signals is a crucial concept in signal processing that affects the Fourier series representation without altering its coefficients. The process modifies the fundamental frequency, thereby changing how the series represents the signal over time. This principle is essential in various applications, including audio and image processing, where signal manipulation is frequent. Understanding function symmetries is fundamental to simplifying the Fourier series.
A function f(t) is...
280
Exponential Fourier series01:24

Exponential Fourier series

In audio signal processing, the exponential Fourier series plays a crucial role in sound synthesis, allowing complex sounds to be broken down into simpler sinusoidal components. This decomposition process is fundamental in analyzing and reconstructing musical notes and other audio signals. The exponential Fourier series expresses periodic signals as the sum of complex exponentials at both positive and negative harmonic frequencies, providing a powerful tool for signal analysis.
Euler's identity...
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Continuous -time Fourier Transform01:11

Continuous -time Fourier Transform

The Fourier series is instrumental in representing periodic functions, offering a powerful method to decompose such functions into a sum of sinusoids. This technique, however, necessitates modification when applied to nonperiodic functions. Consider a pulse-train waveform consisting of a series of rectangular pulses. When these pulses have a finite period, they can be accurately represented by a Fourier series. Yet, as the period approaches infinity, resulting in a single, isolated pulse, the...
418