对于强烈相关的电子系统的粒子-孔和粒子-粒子理论的二元性
Aleksandra Tucholska1, Yang Guo2, Katarzyna Pernal1
1Institute of Physics, Lodz University of Technology, ul. Wolczanska 217/221, 93-005 Lodz, Poland.
The journal of physical chemistry letters
|November 25, 2024
概括
我们为复杂系统开发了一种新的电子相关联方法,结合了粒子洞和粒子-粒子理论. 这种方法准确地描述了电子相关性,优于现有的各种状态的方法,并提高了二基单基三基差距的准确性.
科学领域:
- 量子化学是一种量子化学.
- 计算物理学的计算物理.
- 电子结构理论 电子结构理论
背景情况:
- 电子相关性对于准确描述分子性质至关重要.
- 在化学和物理学中常见的多引用系统,对标准电子结构方法构成重大挑战.
- 现有的方法往往与中等和强相关系制度扎.
研究的目的:
- 引入一种新的,准确的,在计算上高效的方法,用于在多参考系统中的电子相关性.
- 建立粒子洞和粒子-粒子相关性能量贡献之间的正式二元性.
- 严格结合这些贡献,避免双重计数.
主要方法:
- 在随机相近似 (RPA) 框架内开发二次粒子孔 (ph) 和粒子粒子 (pp) 理论.
- 应用多参考ph,pp和联合ph-pp相关性方法.
- 与多参考二次扰动理论 (MRPT2) 方法进行比较.
主要成果:
- 证明了ph和pp相关性能量贡献之间的正式二元性.
- 与单个ph或pppp近似相比,联合ph-pp方法显示出更高的性能.
- ph-pp 方法的准确性与 MRPT2 对于基态和单点激发的准确性相当.
- 观察到单基三基差距的精度显著提高. 在双基中观察到.
- 该方法仅依赖于一体和两体密度矩阵,与MRPT2不同,它需要多达四体矩阵.
结论:
- 新的组合ph-pp方法提供了一个强大的,准确的方法,在多参考系统中对电子相关.
- 这种方法提供了显著的进步,特别是对于具有挑战性的系统,如二极根.
- 它的计算效率,需要低级密度矩阵,使其对实际应用非常有吸引力.
更多相关视频
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
8.4K
09:00Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
Published on: June 28, 2018
9.8K
相关概念视频
The de Broglie Wavelength
25.3K
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...
25.3K
The Quantum-Mechanical Model of an Atom
41.9K
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.
41.9K
The Pauli Exclusion Principle
35.2K
The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
35.2K
Molecular Orbital Theory II
19.0K
Molecular Orbital Energy Diagrams
19.0K
MO Theory and Covalent Bonding
10.3K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.3K
The Uncertainty Principle
23.1K
Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...
23.1K
