FSSH-2:最少的开关在表面上跳跃,具有强大的开关概率
Leonardo Araujo1, Caroline Lasser1, Burkhard Schmidt2
1Department of Mathematics, TUM School of Computation, Information and Technology, Technische Universität München, Boltzmannstr. 3, 85748 Garching bei München, Germany.
Journal of chemical theory and computation
|May 2, 2024
概括
一种新的最少开关表面跳转 (FSSH-2) 方法提高了量子动力学模拟的数值稳定性. 这种进步允许更大的时间步骤,提高混合量子-经典建模中的计算效率.
科学领域:
- 计算化学计算化学
- 量子动力学 量子动力学是什么?
- 理论物理 理论物理
背景情况:
- 混合量子-经典动力学对于理解化学反应至关重要.
- 标准的最少开关表面跳转 (FSSH) 方法面临数值稳定性的挑战.
- 非adiabatic合向量可以使FSSH实现复杂化.
研究的目的:
- 介绍数值稳定的FSSH-2系统.
- 在没有非adiabatic合向量的情况下,重新制定FSSH跳跃概率.
- 在混合量子-经典模拟中实现更大的时间步骤.
主要方法:
- 开发了一种重新定义的亚亚巴特式最少开关表面跳跃 (FSSH-2) 方法.
- 修改了标准的FSSH跳跃概率计算.
- 采用数字时间集成与扩展的步骤大小.
主要成果:
- 证明了FSSH-2方案的增强数值稳定性.
- 在五个不同的模型系统中验证了该方法的性能.
- 在一个和两个空间维度中展示了适用性,最多有三种电子状态.
结论:
- FSSH-2为混合量子-经典动态提供了更强大,更有效的方法.
- 消除非adiabatic合向量简化了方法.
- 该方案对复杂的化学动力学模拟非常有希望.
相关概念视频
Switching of BJT
416
Switching behavior in Bipolar Junction Transistors (BJTs) is a fundamental aspect utilized in various electronic circuits, particularly for digital logic applications like switches and amplifiers. In a typical switching circuit, a BJT alternates between cut-off and saturation modes, corresponding to the "off" and "on" states, respectively, thus behaving like an ideal switch.
Cut-off Mode ("Off" State): In this state, both the emitter-base and collector-base junctions are...
Cut-off Mode ("Off" State): In this state, both the emitter-base and collector-base junctions are...
416
Propagation of Action Potentials
5.6K
The propagation of an action potential refers to the process by which a nerve impulse, or "action potential," travels along a neuron.
Neurons (nerve cells) have a resting membrane potential, with a slightly negative charge inside compared to outside. This is maintained by ion channels, such as sodium (Na+) and potassium (K+) channels, which control the flow of ions. When a stimulus, like a touch or a signal from another neuron, triggers the neuron, sodium channels open, allowing sodium ions to...
Neurons (nerve cells) have a resting membrane potential, with a slightly negative charge inside compared to outside. This is maintained by ion channels, such as sodium (Na+) and potassium (K+) channels, which control the flow of ions. When a stimulus, like a touch or a signal from another neuron, triggers the neuron, sodium channels open, allowing sodium ions to...
5.6K
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
Maximum Power Transfer
253
Numerous practical applications within engineering disciplines, such as telecommunications, necessitate optimizing power delivery to a connected load. This pursuit, however, entails inherent internal losses, which can either equal or exceed the power supplied to the load. The Thevenin equivalent circuit is helpful in finding the maximum power a linear circuit can deliver to a load. It is assumed in this context that the load resistance can be adjusted.
By substituting the entire circuit with...
By substituting the entire circuit with...
253
Characteristics of MOSFET
372
Metal-oxide-semiconductor field-effect Transistors, or MOSFETs, play a critical role in electronic circuits. They are primarily utilized for amplifying and switching signals.
Various vital parameters influence their functionality, which is crucial for theory and electronics applications. First, channel dimensions, precisely length, and width, are pivotal. The size of these channels affects the transistor's ability to carry current and switching speeds; shorter channels typically enable...
Various vital parameters influence their functionality, which is crucial for theory and electronics applications. First, channel dimensions, precisely length, and width, are pivotal. The size of these channels affects the transistor's ability to carry current and switching speeds; shorter channels typically enable...
372
Network Function of a Circuit
285
Frequency response analysis in electrical circuits provides vital insights into a circuit's behavior as the frequency of the input signal changes. The transfer function, a mathematical tool, is instrumental in understanding this behavior. It defines the relationship between phasor output and input and comes in four types: voltage gain, current gain, transfer impedance, and transfer admittance. The critical components of the transfer function are the poles and zeros.
285


