半经典方法对扰动性时间卷积和无时间卷积的量子主方程,用于多态系统中的电子转换
Xiang Sun1,2,3, Zengkui Liu1,2,3
1Division of Arts and Sciences, NYU Shanghai, 567 West Yangsi Road, Shanghai 200124, China.
The Journal of chemical physics
|May 15, 2024
概括
本研究将时间卷积 (TC) 和时间卷积无 (TCL) 量子主方程 (QME) 进行比较,用于建模光诱导动力学. TC QMEs通常比TCL QMEs提供更高的精度,特别是复杂系统中的激发能量转移 (EET).
科学领域:
- * 理论化学和凝聚相物理.
- * 量子力学和能量转移机制.
背景情况:
- *了解光诱导过程是开发新能源材料的关键.
- * 复杂系统中的非adiabatic动态需要准确的理论模型.
研究的目的:
- * 通过使用时间卷积 (TC) 和时间卷积无 (TCL) 量子主方程 (QME) 调查非adiabatic动态.
- * 评估TC和TCL QME与精确量子力学和半经典方法的准确性.
- * 为将这些QME方法应用于冷凝相系统提供指导.
主要方法:
- *采用多态波 (MSH) 模型,使用从全原子模拟绘制的哈密尔顿数.
- * 在MSH框架内将电子合物视为干扰.
- * 应用TC和TCL QME研究有机光伏中的电荷转移和光合作用复合体中的激发能量转移 (EET).
主要成果:
- *TC QMEs通常比TCL QMEs提供更准确的结果,特别是在EET动态方面.
- *TC和TCL QME都是多功能,可以适应各种系统.
- * 半经典近似显示了精度和计算成本之间的权衡.
结论:
- * 在MSH模型中,TC和TCL QME对于研究光诱导动力学是有效的.
- *这项研究为原子凝聚相系统的这些QME方法的性能提供了宝贵的见解.
- * 结果指导了对能量转换材料研究的理论方法的选择和应用.
相关概念视频
The Quantum-Mechanical Model of an Atom
42.3K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
42.3K
The de Broglie Wavelength
25.9K
In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
25.9K
¹H NMR: Interpreting Distorted and Overlapping Signals
1.0K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.0K
Linear Approximation in Time Domain
81
Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
81
State Space Representation
203
The frequency-domain technique, commonly used in analyzing and designing feedback control systems, is effective for linear, time-invariant systems. However, it falls short when dealing with nonlinear, time-varying, and multiple-input multiple-output systems. The time-domain or state-space approach addresses these limitations by utilizing state variables to construct simultaneous, first-order differential equations, known as state equations, for an nth-order system.
Consider an RLC circuit, a...
Consider an RLC circuit, a...
203
Free Energy Changes for Nonstandard States
11.4K
The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
11.4K


