具有周期性驱动的金属表面附近的非adiabatic动力学:在浮盘表示中,一个通用的表面跳跃
Yu Wang1,2, Vahid Mosallanejad1,2, Wei Liu1,2
1Department of Chemistry, School of Science, Westlake University, Hangzhou, Zhejiang 310024, China.
Journal of chemical theory and computation
|January 10, 2024
概括
研究人员开发了一种新的基于Floquet表示的表面跳跃 (FR-SH) 算法,用于在金属表面附近定期驾驶下模拟分子. 这种方法增强了对开放量子系统中的光物质相互作用的理解.
科学领域:
- 量子化学 是一个量子化学.
- 理论化学 理论化学
- 计算化学的计算化学
背景情况:
- 越来越多地研究光物质相互作用在强烈的状态下.
- 激光技术的进步推动了对周期系统的兴趣.
- 弗洛克特理论为分析时间周期性驾驶提供了一个框架.
研究的目的:
- 为了将广义的表面跳跃 (SH) 算法扩展到Floquet空间.
- 开发一种新的基于Floquet表示的概括SH (FR-SH) 算法.
- 为了研究具有快速时间周期的开放量子系统,在金属表面附近进行驱动.
主要方法:
- 扩展了通用的表面跳跃 (SH) 算法.
- 开发基于Floquet表示的SH (FR-SH) 算法.
- 在快速周期性驾驶下对开放量子系统的应用.
主要成果:
- 一个新的计算算法FR-SH已经成功开发出来.
- 该算法是为具有时间周期性扰动的系统设计的.
- 它特别适合在金属表面附近进行模拟.
结论:
- 开发的FR-SH算法是理论化学的一个有价值的工具.
- 它有助于研究涉及分子在周期性驱动下化学过程.
- 这项工作促进了对复杂系统中光物质相互作用的理解.
更多相关视频
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
12.8K
11:03An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
8.5K
相关概念视频
Fermi Level Dynamics
250
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...
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...
250
Electrostatic Boundary Conditions in Dielectrics
1.2K
When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's...
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's...
1.2K
Magnetostatic Boundary Conditions
934
An electric field suffers a discontinuity at a surface charge. Similarly, a magnetic field is discontinuous at a surface current. The perpendicular component of a magnetic field is continuous across the interface of two magnetic mediums. In contrast, its parallel component, perpendicular to the current, is discontinuous by the amount equal to the product of the vacuum permeability and the surface current. Like the scalar potential in electrostatics, the vector potential is also continuous...
934
Metallic Solids
18.4K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
18.4K
Forced Oscillations
6.6K
When an oscillator is forced with a periodic driving force, the motion may seem chaotic. The motions of such oscillators are known as transients. After the transients die out, the oscillator reaches a steady state, where the motion is periodic, and the displacement is determined.
6.6K
Electrostatic Boundary Conditions
478
Consider an external electric field propagating through a homogeneous medium. When the electric field crosses the surface boundary of the medium, it undergoes a discontinuity. The electric field can be resolved into normal and tangential components. The amount by which the field changes at any boundary is given by the difference between the field components above and below the surface boundary.
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
478
