论文标题
通过独立移动的基础功能控制量子动力学中的能源节约：应用多种配置EHRENFEST
Controlling energy conservation in quantum dynamics with independently moving basis functions: Application to Multi-Configuration Ehrenfest
论文作者
论文摘要
时间依赖性变分原理的应用到描述核波函数的冷冻宽度高斯人的线性组合提供了一种形式主义，在保守总能量的情况下。这种形式主义的计算缺点是，单个高斯的轨迹是划分系统的解决方案的解决方案，将实现限制为串行传播算法。为了允许计算的并行化和加速度，提出了基于简化运动方程的独立轨迹。不幸的是，在涉及有限高斯基地的实际实现中，这种简化导致破坏了能源节能。我们通过使用Lagrange乘数来确保能量和规范保护，无论基本功能轨迹或基础完整性如何，我们都会为此问题提供解决方案。我们在考虑线性振动耦合模型的多配置EHRENFEST方法中说明了我们的方法。
Application of the time-dependent variational principle to a linear combination of frozen-width Gaussians describing the nuclear wavefunction provides a formalism where the total energy is conserved. The computational downside of this formalism is that trajectories of individual Gaussians are solutions of a coupled system of differential equations, limiting implementation to serial propagation algorithms. To allow for parallelization and acceleration of the computation, independent trajectories based on simplified equations of motion were suggested. Unfortunately, within practical realizations involving finite Gaussian bases, this simplification leads to breaking the energy conservation. We offer a solution for this problem by using Lagrange multipliers to ensure the energy and norm conservation regardless of basis function trajectories or basis completeness. We illustrate our approach within the Multi-Configuration Ehrenfest method considering a linear vibronic coupling model.
