超出GW的总能源:准确的结果和近似指导方针
Abdallah El-Sahili1,2, Francesco Sottile1,2, Lucia Reining1,2
1LSI, CNRS, CEA/DRF/IRAMIS, École Polytechnique, Institut Polytechnique de Paris, Palaiseau F-91120, France.
Journal of chemical theory and computation
|February 7, 2024
概括
本研究展示了如何通过一致组合成分,使用近似格林函数 (GF) 实现精确的总能计算. 这种方法确保了在多体扰动理论中准确的交换相关性贡献.
科学领域:
- 量子化学 是一个量子化学.
- 凝聚物质物理学 凝聚物质物理学
- 计算式多体物理学的物理.
背景情况:
- 精确计算总能量和电子光谱在多体物理学中至关重要.
- 一体格林函数 (GF) 理论上提供了准确的结果,但在实践中需要近似.
- 通常使用近似的自我能量,导致不准确.
研究的目的:
- 从近似的自我能量中推导出精确的交换关联能量贡献的表达式.
- 建立一个统一的电子属性计算框架.
- 为了证明成分一致性在多体扰动理论中的重要性.
主要方法:
- 在多体扰动理论中引出新的表达式.
- 利用响应函数和时间依赖密度函数理论的见解.
- 在完全可解决的对称Hubbard二极管模型上测试方法.
主要成果:
- 获得了任何相互作用强度的确切交换-关联能量表达式.
- 结合理论成分的一致性被认为是准确性的关键.
- 这种方法的有效性被证实使用哈伯德的二进制模型.
结论:
- 理论成分的一致应用对于准确的格林函数计算至关重要.
- 这一框架允许精确的交换-关联能量贡献,即使与近似的自我能量.
- 这些发现为更可靠的电子结构计算提供了途径.
相关概念视频
Work-energy Theorem
22.2K
According to Newton’s second law of motion, the sum of all the forces acting on a particle (net force) determines the rate of change in the momentum of the particle (motion). Therefore, we should consider the work done by all forces acting on a particle, or the net work, to see its effect on the particle’s motion.
The work-energy theorem equates work done by all the forces on an object to the change in its kinetic energy. The theorem can be used to calculate work done by a force...
The work-energy theorem equates work done by all the forces on an object to the change in its kinetic energy. The theorem can be used to calculate work done by a force...
22.2K
Thermodynamic Potentials
836
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
836
Energy Associated With a Charge Distribution
1.5K
The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.
1.5K
Potential Energy due to Gravitation
5.5K
Since gravitational force is a conservative force, the amount of work done to move an object between two points in the gravitational field in which it resides is independent of the path taken. Thus, similar to the gravitational field, a gravitational potential energy function can be defined, which depends only on spatial coordinates.
Consider a mass gravitationally bound to another object. For example, the Earth is gravitationally bound to the Sun’s gravitational field. The potential...
Consider a mass gravitationally bound to another object. For example, the Earth is gravitationally bound to the Sun’s gravitational field. The potential...
5.5K
Application of the Energy Equation
984
The application of the energy equation to centrifugal pumps is a fundamental principle in fluid dynamics and engineering. In this scenario, the energy equation is used to calculate the flow rate of a centrifugal pump responsible for transferring water between two reservoirs at different elevations. The pump applies an energy input of 7500 joules per second, and the vertical difference between the lower and upper reservoirs is 10 meters. Additionally, the head loss due to friction and other...
984
Conservation of Energy
9.3K
The terms 'conserved quantity' and 'conservation law' have specific scientific meanings in physics, which differ from the meanings associated with their everyday use. For example, in everyday usage, water could be conserved by not using it, by using less of it, or by re-using it. However, in scientific terms, a conserved quantity of a system stays constant, changes by a definite amount that is transferred to other systems, and is converted into other forms of that...
9.3K


