相关实验视频

Updated: Jul 27, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K

在HPC资源上对所有电子量子扰动的OpenCL加速的第一原理计算

Zhikun Wu1, Honghui Shang1, Yangjun Wu1

  • 1Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China.

Frontiers in chemistry
|June 12, 2023
PubMed
概括

本研究介绍了一个OpenCL实现全电子密度功能扰动理论 (DFPT) 计算,加速模拟在异质硬件. 它针对GPGPU进行了优化,大大提高了材料科学研究的计算效率.

关键词:
在 DFPTT 找 DFPT.我们的GPU是GPU的GPU开放CL 开放CL 开放CL异质的异质的异质的优化的优化优化优化.

更多相关视频

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.9K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.7K

相关概念视频

Fermi Level Dynamics01:12

Fermi Level Dynamics

The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
290
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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...
47.4K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
32.6K
First Law: Particles in One-dimensional Equilibrium01:10

First Law: Particles in One-dimensional Equilibrium

Newton's first law of motion states that a body at rest remains at rest, or if in motion, remains in motion at constant velocity, unless acted on by a net external force. It also states that there must be a cause for any change in velocity (a change in either magnitude or direction) to occur. This cause is a net external force. For example, consider what happens to an object sliding along a rough horizontal surface. The object quickly grinds to a halt, due to the net force of friction. If...
7.0K
Ampere-Maxwell's Law: Problem-Solving01:17

Ampere-Maxwell's Law: Problem-Solving

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...
679
Accelerating Fluids01:17

Accelerating Fluids

When a fluid is in constant acceleration, the pressure and buoyant force equations are modified. Suppose a beaker is placed in an elevator accelerating upward with a constant acceleration, a. In the beaker, assume there is a thin cylinder of height h with an infinitesimal cross-sectional area, ΔS.
The motion of the liquid within this infinitesimal cylinder is considered to obtain the pressure difference. Three vertical forces act on this liquid:
1.1K