通过加速梯度下降方法对哈特里-福克方程进行高效的模拟
Y Ohno1, A Del Maestro2,3,4, T I Lakoba1
1Department of Mathematics and Statistics, <a href="https://ror.org/0155zta11">University of Vermont</a>, Burlington, Vermont 05405, USA.
Physical review. E
|December 18, 2024
概括
我们开发了新的方法来加快量子系统的模拟. 这些技术显著加速了梯度下降方法,用于解决复杂的多粒子问题.
科学领域:
- 计算物理 计算物理
- 量子化学 是一个量子化学.
- 材料科学 材料科学 材料科学
背景情况:
- 模拟多粒子量子系统在计算上是密集的.
- 哈特里-福克方程对于理解电子相互作用至关重要.
- 有效的数值方法对于推进量子模拟至关重要.
研究的目的:
- 开发用于梯度下降方法的趋同加速程序.
- 为了提高模拟Hartree-Fock方程对许多粒子系统的效率.
- 改进量子力学问题的计算方法.
主要方法:
- 优化预先调节操作员参数的优化.
- 适用于多颗粒系统的单模消除技术.
- 新的扩展用于同时消除多个模式.
主要成果:
- 梯度下降的加速至少是两个数量级.
- 在二维在石墨烯模型上展示了性能.
- 单模和多模清除性能优于安德森加速.
结论:
- 开发了用于Hartree-Fock模拟的高效加速技术.
- 这些方法显著提高了许多粒子问题的收率.
- 拟议的技术适用于其他对相互作用粒子的代方法.
更多相关视频
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
12.7K
06:37Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
4.4K
相关概念视频
Accelerating Fluids
1.0K
When a fluid is in constant acceleration, the pressure and buoyant force equations are modified. Suppose a beaker is placed in an elevator accelerating upward with a constant acceleration, a. In the beaker, assume there is a thin cylinder of height h with an infinitesimal cross-sectional area, ΔS.
The motion of the liquid within this infinitesimal cylinder is considered to obtain the pressure difference. Three vertical forces act on this liquid:
The motion of the liquid within this infinitesimal cylinder is considered to obtain the pressure difference. Three vertical forces act on this liquid:
1.0K
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
Navier–Stokes Equations
424
For incompressible Newtonian fluids, where density remains constant, stresses show a linear relationship with the deformation rate, defined by normal and shear stresses. Normal stresses depend on the pressure exerted on the fluid and the rate of deformation in specific directions, which determines how fluid flows under varying pressures. Shear stresses, on the other hand, act tangentially across fluid layers. They explain how adjacent fluid layers slide relative to one another, connecting...
424
Newtonian Fluid: Problem Solving
189
Newtonian fluids exhibit a constant viscosity, meaning their shear stress and shear strain rate are directly proportional. This property ensures a predictable and stable response to applied forces, maintaining a linear relationship between force and flow. Examples include water, air, and light oils, consistently demonstrating this proportional behavior regardless of external conditions.
A velocity gradient forms within the fluid when a Newtonian fluid is placed between two parallel plates, with...
A velocity gradient forms within the fluid when a Newtonian fluid is placed between two parallel plates, with...
189
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
Turbulent Flow: Problem Solving
92
Carbonation is a process used to dissolve carbon dioxide gas in a liquid, commonly used in the production of carbonated beverages. Achieving efficient carbonation requires careful control of temperature, pressure, and flow conditions. By adjusting these parameters, carbonation efficiency can be maximized, producing a higher concentration of CO2 in the liquid.
Temperature is a key factor in CO2 solubility. In this case, the CO2 gas and the liquid are cooled to 20°C. Lower temperatures...
Temperature is a key factor in CO2 solubility. In this case, the CO2 gas and the liquid are cooled to 20°C. Lower temperatures...
92
