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相关概念视频

Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization
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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Atomic Orbitals02:44

Atomic Orbitals

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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.
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Gaussian Elimination: Problem Solving01:30

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Systems of linear equations in several variables are pivotal in modeling complex scenarios involving multiple unknowns and constraints. Such systems are widely used in various fields to represent relationships where several conditions must be simultaneously satisfied. Each variable in the system corresponds to an unknown quantity, while each equation imposes a linear constraint, leading to a structured approach for analyzing and solving real-world problems.A system of three equations with three...
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Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

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Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

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Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
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相关实验视频

Updated: Jan 15, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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麦克默奇-戴维森算法的Gaussian AO积分的实现适用于SIMD处理器.

Andrey Asadchev1, Edward F Valeev1

  • 1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States.

The journal of physical chemistry. A
|October 13, 2025
PubMed
概括

这项研究在SIMD处理器上实现了麦克默奇-戴维森对高斯积分的方案,实现了显著的加速度. 新方法优化浮点吞吐量,以提高计算化学性能.

科学领域:

  • 计算化学的计算化学
  • 量子化学 是一个量子化学.
  • 科学计算科学计算

背景情况:

  • 对高斯积分的高效评估对于量子化学计算至关重要.
  • 现有的方法可能无法充分利用现代硬件架构,如SIMD.

研究的目的:

  • 实施麦克默奇-戴维森 (MD) 对1个和2个粒子高斯原子轨道 (AO) 积分的评估方案.
  • 为了优化单指令多数据 (SIMD) 指令集的处理器的实现.

主要方法:

  • 评估了可变大小的整数的外集批量.
  • 优化侧重于浮点指令吞吐量,而不仅仅是操作数.
  • 使用标准C++和即将推出的std::simd库功能.

主要成果:

  • 在常见的SIMD平台 (AVX2,AVX512,NEON) 上实现高达50%的理论硬件峰值FP64性能.
  • 在最先进的方法 (Libint的Obara-Saika类型方案) 上提供高达30倍的加速度.
  • 在原始和合并积分上都表现出高性能.

结论:

  • 新的实现为SIMD硬件上的高斯积分评估提供了显著的性能改进.

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  • 使用标准的C++确保了代码的可移植性和可维护性.
  • 该实现可以作为开源LibintX库的一部分.