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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

53
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...
53
Ampere-Maxwell's Law: Problem-Solving01:17

Ampere-Maxwell's Law: Problem-Solving

629
A parallel-plate capacitor with capacitance C, whose plates have area A and separation distance d, is connected to a resistor R and a battery of voltage V. The current starts to flow at t = 0. What is the displacement current between the capacitor plates at time t? From the properties of the capacitor, what is the corresponding real current?
To solve the problem, we can use the equations from the analysis of an RC circuit and Maxwell's version of Ampère's law.
For the first part of...
629
Ampere's Law: Problem-Solving01:31

Ampere's Law: Problem-Solving

3.6K
Ampere's law states that for any closed looped path, the line integral of the magnetic field along the path equals the vacuum permeability times the current enclosed in the loop. If the fingers of the right hand curl along the direction of the integration path, the current in the direction of the thumb is considered positive. The current opposite to the thumb direction is considered negative.
Specific steps need to be considered while calculating the symmetric magnetic field distribution...
3.6K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

47.0K
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...
47.0K
Non-ohmic Devices00:51

Non-ohmic Devices

1.1K
In most substances, the current flow is proportional to the voltage applied to it. A simple relationship between the values of current, voltage, and resistance is known as Ohm's law. Nonohmic devices do not exhibit a linear relationship between voltage and current. One such device is the semiconducting circuit element known as a diode. A diode is a circuit device that allows current flow in only one direction.
Consider a simple circuit consisting of a battery, a diode, and a resistor. A...
1.1K
Semiconductors01:22

Semiconductors

695
There is variation in the electrical conductivity of materials - metals, semiconductors, and insulators that are showcased with the help of the energy band diagrams.
Metals such as copper (Cu), zinc (Zn), or lead (Pb) have low resistivity and feature conduction bands that are either not fully occupied or overlap with the valence band, making a bandgap non-existent. This allows electrons in the highest energy levels of the valence band to easily transition to the conduction band upon gaining...
695

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相关实验视频

Updated: Jun 29, 2025

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis
11:29

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

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混合编程模型策略用于电子结构计算内核的GPU卸载.

Jean-Luc Fattebert1, Christian F A Negre2, Joshua Finkelstein2

  • 1Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.

The Journal of chemical physics
|March 29, 2024
PubMed
概括

我们开发了基本矩阵库 (BML) 和PROGRESS库,以提高电子结构解决器的性能和跨CPU和GPU的可移植性. 这些库允许对密度函数理论和紧密结合模型的单粒子密度矩阵进行高效的计算.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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科学领域:

  • 计算物理 计算物理
  • 材料科学 材料科学 材料科学
  • 量子化学 是一个量子化学.

背景情况:

  • 电子结构计算是计算密集的.
  • 在多种硬件 (CPU,GPU) 上实现性能可移植性是一个重大挑战.
  • 现有的图书馆可能缺乏统一的接口或广泛的架构支持.

研究的目的:

  • 开发和介绍基本矩阵库 (BML) 和并行,快速O ((N) 和基于图的递归电子结构解决器 (PROGRESS) 库.
  • 为了实现电子结构解决器的高效和便携式实现.
  • 解决计算材料科学和量子化学中的性能挑战.

主要方法:

  • 开发了基本矩阵库 (BML),用于在CPU和GPU的密集和稀疏矩阵上进行统一的线性代数运算.
  • 实现了PROGRESS库,利用BML,用于电子结构解决器,专注于密度函数理论和紧密结合模型.
  • 利用OpenMP目标功能和第三方库用于GPU加速和性能关键的数值内核.

主要成果:

  • 在不同的计算机架构中展示了BML和PROGRESS库的性能可移植性.
  • 使用开发的库,展示了单粒子密度矩阵的高效计算.
  • 通过基准问题验证了该方法,证实了其有效性.

结论:

  • BML 和 PROGRESS 库为电子结构计算提供了一个统一的,便携式的解决方案.
  • 使用OpenMP目标功能的实现策略可以实现高效的GPU加速.
  • 这些图书馆促进了物理学和化学领域先进的计算方法的开发和部署.