在开放量子系统中管理温度与结构化环境密切相关
Brieuc Le Dé1, Amine Jaouadi2, Etienne Mangaud3
1Institut des Nanosciences de Paris, Sorbonne Université, CNRS, F-75005 Paris, France.
The Journal of chemical physics
|June 24, 2024
概括
这项研究比较了量子系统的环境建模. 热化时间演变密度运算符与直角多项数算法 (T-TEDOPA) 和层次运动方程 (HEOM) 对于模拟不同温度的量子动力学是有效的.
科学领域:
- 量子力学就是量子力学.
- 开放的量子系统是开放的.
- 计算物理学的计算物理.
背景情况:
- 模拟非扰动性,非马科夫式的开放量子系统在计算上要求很高,特别是在极端温度下.
- 准确的环境建模对于理解量子力学至关重要.
研究的目的:
- 为了比较开放量子系统的不同环境建模技术.
- 评估热化时间演变密度运算符与直角多项数算法 (T-TEDOPA) 和等级运动方程 (HEOM) 模拟量子动态的有效性.
主要方法:
- 对T-TEDOPA和HEOM形式主义进行比较.
- 使用浴室相关函数 (温度依赖的光谱密度) 的里埃转换.
- 使用理性分解和复杂的极点来表示光谱密度.
主要成果:
- 取样温度依赖的光谱密度是一种有效的环境建模策略.
- 在模拟量子动力学方面,T-TEDOPA和HEOM证明了其有效性.
- 在模拟使用各种光谱密度表示的有限温度动态方面,T-TEDOPA显示出效率.
结论:
- 该研究强调了模拟开放量子系统的有效方法.
- T-TEDOPA和HEOM提供了强大的框架,用于研究不同温度调节的量子动力学.
相关概念视频
Temperature and Thermal Equilibrium
6.6K
Heat and temperature are essential concepts for everyone every day. The study of heat and temperature is part of an area of physics known as thermodynamics. It is not always easy to distinguish heat and temperature.
The concept of temperature has evolved from the common concepts of hot and cold. The scientific definition of temperature explains more than just our sense of hot and cold. Temperature is operationally defined as the quantity measured with a thermometer. Furthermore, temperature is...
The concept of temperature has evolved from the common concepts of hot and cold. The scientific definition of temperature explains more than just our sense of hot and cold. Temperature is operationally defined as the quantity measured with a thermometer. Furthermore, temperature is...
6.6K
Effects of Temperature on Free Energy
25.5K
The spontaneity of a process depends upon the temperature of the system. Phase transitions, for example, will proceed spontaneously in one direction or the other depending upon the temperature of the substance in question. Likewise, some chemical reactions can also exhibit temperature-dependent spontaneities. To illustrate this concept, the equation relating free energy change to the enthalpy and entropy changes for the process is considered:
25.5K
Atomic Spectroscopy: Effects of Temperature
325
Atomization, converting samples into gas-phase atoms and ions, is essential for atomic spectroscopy. The flame temperature required for atomization affects the efficiency of the atomic spectroscopic methods by increasing the atomization efficiency and the relative population of the excited and ground states.
At thermal equilibrium, the relative populations of excited and ground state atoms can be estimated using the Maxwell–Boltzmann distribution. For example, an increase in temperature...
At thermal equilibrium, the relative populations of excited and ground state atoms can be estimated using the Maxwell–Boltzmann distribution. For example, an increase in temperature...
325
Thermodynamic Systems
5.1K
A thermodynamic system is a set of objects whose thermodynamic properties are of interest. The system is considered to be embedded in its surroundings or the environment. The system and its environment can exchange heat and do work on each other through a boundary that separates them. However, the immediate surroundings of the system interact with it directly and therefore have a much stronger influence on its behavior and properties.
Consider an example of tea boiling in a kettle. The...
Consider an example of tea boiling in a kettle. The...
5.1K
Le Chatelier's Principle: Changing Temperature
29.6K
Consistent with the law of mass action, an equilibrium stressed by a change in concentration will shift to re-establish equilibrium without any change in the value of the equilibrium constant, K. When an equilibrium shifts in response to a temperature change, however, it is re-established with a different relative composition that exhibits a different value for the equilibrium constant.
To understand this phenomenon, consider the elementary reaction:
To understand this phenomenon, consider the elementary reaction:
29.6K
Temperature Dependence on Reaction Rate
81.5K
The Collision Theory
Atoms, molecules, or ions must collide before they can react with each other. Atoms must be close together to form chemical bonds. This premise is the basis for a theory that explains many observations regarding chemical kinetics, including factors affecting reaction rates.
The collision theory is based on the postulates that (i) the reaction rate is proportional to the rate of reactant collisions, (ii) the reacting species collide in an orientation allowing contact between...
Atoms, molecules, or ions must collide before they can react with each other. Atoms must be close together to form chemical bonds. This premise is the basis for a theory that explains many observations regarding chemical kinetics, including factors affecting reaction rates.
The collision theory is based on the postulates that (i) the reaction rate is proportional to the rate of reactant collisions, (ii) the reacting species collide in an orientation allowing contact between...
81.5K


