基于投影测量的量子相差估计算法,用于量子计算机上直接计算自身能量差异
Kenji Sugisaki1,2,3
1Graduate School of Science and Technology, Keio University, 7-1 Shinkawasaki, Saiwai-ku, Kawasaki, Kanagawa 212-0032, Japan.
Journal of chemical theory and computation
|October 24, 2023
概括
这项研究引入了一种改进的量子相差估计 (QPDE) 算法,使用逆量子里埃转换. 这种方法提高了计算电子能量差异的准确性,这对于量子化学模拟至关重要.
科学领域:
- 量子计算是一种量子计算.
- 计算化学是一种计算化学.
- 量子算法中的量子算法
背景情况:
- 量子计算机可以通过量子相差估计 (QPDE) 算法计算电子能量差异.
- 之前基于贝叶斯推理的QPDE方法显示依赖于输入波函数质量.
研究的目的:
- 开发一个改进的QPDE算法,用于准确的自能差值计算.
- 克服现有的贝叶斯推理基础的QPDE方法的局限性.
主要方法:
- 实现基于福里埃转换的逆量子QPDE算法.
- 使用辅助量子比特 (Na) 进行增强的计算.
- 使用一次性投射测量来确定自身能量差异.
主要成果:
- 成功计算分子的单元-三元能量差异.
- 对基替代甲基烯 (CHF,CHCl,CF2,CFCl,CCl2) 和甲 (HCHO) 的垂直刺激能量的准确计算.
结论:
- 基于反量子里埃转换的QPDE提供了一个强大的方法来计算电子能量差异.
- 这种方法提供了独立于输入波函数质量的准确结果,通过各种分子系统证明了这一点.
相关概念视频
The Quantum-Mechanical Model of an Atom
42.4K
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.
42.4K
The Uncertainty Principle
23.4K
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...
23.4K
Estimation of the Physical Quantities
4.3K
On many occasions, physicists, other scientists, and engineers need to make estimates of a particular quantity. These are sometimes referred to as guesstimates, order-of-magnitude approximations, back-of-the-envelope calculations, or Fermi calculations. The physicist Enrico Fermi was famous for his ability to estimate various kinds of data with surprising precision. Estimating does not mean guessing a number or a formula at random. Instead, estimation means using prior experience and sound...
4.3K
The Pauli Exclusion Principle
38.1K
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:
38.1K
Free Energy Changes for Nonstandard States
11.4K
The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
11.4K
Electronic Distance Measuring Instruments
38
Electronic Distance Measuring Instruments (EDMs) are essential tools in modern surveying, offering precise distance measurements by emitting electromagnetic signals and calculating the time required for these signals to travel to a target and return. Two primary types of signals are used in EDMs — light waves and microwaves — each suited to specific environmental and distance requirements. Light-wave-based EDMs utilize either infrared or laser light, providing high accuracy over short...
38


