一个半聚焦的多状态变体的绘图方法的表面跳跃的方法
Samuele Botticelli1, Davide Accomasso2, Giovanni Granucci1
1Dipartimento di Chimica e Chimica Industriale, University of Pisa, via Moruzzi 13, 56124 Pisa, Italy.
The Journal of chemical physics
|December 10, 2025
概括
我们提出了半聚焦地图方法来进行表面跳跃 (SMASH),这是模拟分子动态的新方法. SMASH将原始MASH扩展到多个电子状态,提高了准确性和效率.
科学领域:
- 计算化学是一种计算化学.
- 量子力学就是量子力学.
- 分子动力学分子动力学
背景情况:
- 表面跳跃的映射方法 (MASH) 是利用混合量子/经典框架模拟分子系统中的非adiabatic动态的一个关键方法.
- 最初的MASH配方仅限于双态系统,限制了它对更复杂的分子过程的适用性.
研究的目的:
- 为了将MASH方法推广到处理多个电子状态.
- 引入一种名为半聚焦MASH (SMASH) 的新计算方法,用于模拟非adiabatic分子动力学.
主要方法:
- 开发了一个通用的MASH算法,称为SMASH,能够处理多个电子状态.
- 实施了一个集群程序,以识别和填充相关电子状态的选定的子集.
- 进行了对螺旋,硫黄素和阿佐的超快光动力学测试模拟.
主要成果:
- 在多状态系统中,SMASH成功模拟了非adiabatic动态.
- 该方法取得的结果与非连贯性纠正的最少开关表面跳跃相似.
- SMASH 消除了临时脱节纠正的必要性,简化了模拟过程.
结论:
- 在具有多个电子状态的系统中,SMASH提供了一种精确有效的方法来模拟非adiabatic动态.
- 开发的集群方法提高了多态表面跳跃模拟的计算可行性.
- 这一进步为研究复杂的分子光化学提供了更强大,更少依赖参数的替代方案.
相关概念视频
01:27State Space Representation
499
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...
499
01:21State Space to Transfer Function
536
The conversion of state-space representation to a transfer function is a fundamental process in system analysis. It provides a method for transitioning from a time-domain description to a frequency-domain representation, which is crucial for simplifying the analysis and design of control systems.
The transformation process begins with the state-space representation, characterized by the state equation and the output equation. These equations are typically represented as:
The transformation process begins with the state-space representation, characterized by the state equation and the output equation. These equations are typically represented as:
536
01:16Hydraulic Jump: Problem Solving
442
To analyze a hydraulic jump in a rectangular channel with a flow speed of 6 meters per second, follow these steps:Calculate Effective Upstream Velocity:When the downstream gate closes, a hydraulic jump forms, traveling upstream at 2 meters per second. This wave speed combines with the initial channel flow velocity, creating an effective upstream velocity.Identify Flow Velocities Before and After the Hydraulic Jump:Upstream of the hydraulic jump, the effective flow velocity includes both the...
442
01:22Multi-input and Multi-variable systems
373
Cruise control systems in cars are designed as multi-input systems to maintain a driver's desired speed while compensating for external disturbances such as changes in terrain. The block diagram for a cruise control system typically includes two main inputs: the desired speed set by the driver and any external disturbances, such as the incline of the road. By adjusting the engine throttle, the system maintains the vehicle's speed as close to the desired value as possible.
In the absence of...
In the absence of...
373
01:23Transfer Function to State Space
730
State-space representation is a powerful tool for simulating physical systems on digital computers, necessitating the conversion of the transfer function into state-space form. Consider an nth-order linear differential equation with constant coefficients, like those encountered in an RLC circuit. The state variables are selected as the output and its n−1 derivatives. Differentiating these variables and substituting them back into the original equation produces the state equations.
In an RLC...
In an RLC...
730