相关实验视频
Updated: Jul 4, 2025

07:44
Design and Synthesis of a Reconfigurable DNA Accordion Rack
Published on: August 15, 2018
7.1K
针对一万亿个决定因素的完整配置交互的分布式实现.
Hong Gao1, Satoshi Imamura1, Akihiko Kasagi1
1Computing Laboratory, Fujitsu Laboratories, Fujitsu LimitedRINGGOLD, Kawasaki City, Kanagawa, 211-0053, Japan.
Journal of chemical theory and computation
|February 5, 2024
概括
本研究介绍了一种使用混合并行实现的分布式全配置交互 (FCI) 方法. 这种方法可以实现更大,更精确的量子化学计算,比如创纪录的C3H8/STO-3G能量计算.
科学领域:
- 量子化学 是一个量子化学.
- 计算化学的计算化学
- 高性能计算 高性能计算
背景情况:
- 全配置交互 (FCI) 为量子化学计算提供了精确的基态能量.
- 由于FCI的计算需求,其应用范围仅限于小分子.
- 接近的方法需要基准,而FCI是理想的.
研究的目的:
- 开发一个可扩展的分布式 FCI 实现.
- 克服传统FCI的计算和内存限制.
- 将FCI的适用性扩展到更大的分子系统.
主要方法:
- 开发了一个混合并行化方案,结合了多线程和多处理.
- 优化重点是尽量减少进程间通信和数据管理瓶.
- 分布式FCI实现在各种分子系统和基础集上进行了测试.
主要成果:
- 与以前的方法相比,该实现显示了增强的可扩展性.
- 成功计算了C3H8/STO-3G的确切FCI能量,涉及1.31万亿个决定因素.
- 这是迄今为止报告的最大的FCI计算.
结论:
- 分布式FCI方法显著扩大了精确量子化学计算的可行性.
- 该方法为开发和评估近似量子化学技术提供了强大的基准.
- 为未来的研究提供了FCI结果的全面数据集.
相关概念视频
Constraints and Statical Determinacy
607
In structural engineering, the equilibrium of a system is not only determined by its equations of equilibrium but also with the help of constraints. Constraints refer to restrictions on the motion of a system. The proper combinations of constraints can minimize the total number of constraints needed to maintain a system in mechanical equilibrium. When this happens, the system is said to be statically determinate. For such systems, the unknown reaction supports can be estimated using equilibrium...
607
Statically Indeterminate Problem Solving
378
Statically indeterminate problems are those where statics alone can not determine the internal forces or reactions. Consider a structure comprising two cylindrical rods made of steel and brass. These rods are joined at point B and restrained by rigid supports at points A and C. Now, the reactions at points A and C and the deflection at point B are to be determined. This rod structure is classified as statically indeterminate as the structure has more supports than are necessary for maintaining...
378
Lattice Centering and Coordination Number
9.6K
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
Types of Unit Cells
Imagine taking a large number of identical...
9.6K
Woodward–Hoffmann Selection Rules and Microscopic Reversibility
3.1K
Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
3.1K
Stability of Equilibrium Configuration: Problem Solving
606
The stability of equilibrium configurations is an important concept in physics, engineering, and other related fields. In simple terms, it refers to the tendency of an object or system to return to its equilibrium position after being disturbed. The stability of an equilibrium configuration can be analyzed by considering the potential energy function of the system and examining its behavior near the equilibrium point.
Problem-solving in the context of the stability of equilibrium configuration...
Problem-solving in the context of the stability of equilibrium configuration...
606
Stability of Equilibrium Configuration
448
Understanding the stability of equilibrium configurations is a fundamental part of mechanical engineering. In any system, there are three distinct types of equilibrium: stable, neutral, and unstable.
A stable equilibrium occurs when a system tends to return to its original position when given a small displacement, and the potential energy is at its minimum. An example of a stable equilibrium is when a cantilever beam is fixed at one end and a weight is attached to the other end. If the weight...
A stable equilibrium occurs when a system tends to return to its original position when given a small displacement, and the potential energy is at its minimum. An example of a stable equilibrium is when a cantilever beam is fixed at one end and a weight is attached to the other end. If the weight...
448

