对一个变量量子自溶解器的粒子群优化
Hao Mei1,2, Jianyu Zhao3, Qing-Song Li4
1Institute of Artificial Intelligence, Hefei Comprehensive National Science Center, Hefei, Anhui 230088, China. qingchun720@ustc.edu.cn.
Physical chemistry chemical physics : PCCP
|November 18, 2024
概括
一种新的优化算法,即基于梯度的自适应量子行为粒子群优化 (GAQPSO),提高了变量量子自溶解器 (VQE) 的性能. 在量子化学问题上,GAQPSO提高了耐噪声性和准确性.
科学领域:
- 量子计算是一种量子计算.
- 计算化学的计算化学
- 量子算法 量子算法 量子算法
背景情况:
- 变量量子自溶解器 (VQE) 对于发现分子基和激发状态至关重要.
- VQE性能受到经典优化和量子设备噪声的限制.
研究的目的:
- 为VQE引入和评估一个新的优化算法.
- 为了增强VQE的抗噪强度,并提高优化准确度.
主要方法:
- 粒子集群优化 (PSO) 被适应于VQE.
- 开发了一种修改后的PSO,即基于梯度的自适应量子行为粒子集群优化 (GAQPSO).
- GAQPSO利用梯度信息和群集智能进行适应性参数更新.
主要成果:
- 与传统的PSO,QPSO,COBYLA,GD和L-BFGS-B相比,GAQPSO在VQE模拟中表现出卓越的准确性和抗噪能力.
- 该算法即使在随机的初始值和杂的量子环境中也取得了准确的结果.
- 在不同的几何形状的各种分子系统上进行了模拟.
结论:
- 在优化量子化学的VQE方面,GAQPSO提供了显著的进展.
- 这种新的方法增强了VQE的实用性,更接近于实现量子优势.
- 在近期量子计算应用中,GAQPSO显示出克服关键挑战的前景.
相关概念视频
Maxwell-Boltzmann Distribution: Problem Solving
1.4K
Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
1.4K
Equilibrium Conditions for a Particle
1.0K
When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
1.0K
The Quantum-Mechanical Model of an Atom
42.0K
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.
42.0K
Principle of Linear Impulse and Momentum for a Single Particle: Problem Solving
192
Consider a wooden box and a cylinder of known masses m1 and m2, respectively, hanging from a ceiling with the help of a massless pulley system.
192
First Law: Particles in Two-dimensional Equilibrium
5.0K
Recall that a particle in equilibrium is one for which the external forces are balanced. Static equilibrium involves objects at rest, and dynamic equilibrium involves objects in motion without acceleration; but it is important to remember that these conditions are relative. For instance, an object may be at rest when viewed from one frame of reference, but that same object would appear to be in motion when viewed by someone moving at a constant velocity.
Newton's first law tells us about...
Newton's first law tells us about...
5.0K
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


