基于玻姆轨迹上的分数匹配实现量子动力学模拟 / Quantum Dynamics via Score Matching on Bohmian Trajectories
1️⃣ 一句话总结
本文提出一种新方法,通过神经网络学习量子系统在玻姆轨迹上的概率密度梯度(即分数函数),将量子力学中的实时演化转化为自洽的生成模型,从而高效模拟波包分裂和分子振动等复杂量子动力学过程。
We solve the time-dependent Schrödinger equation by learning the score function, the gradient of the log-probability density, on Bohmian trajectories. In Bohm's formulation of quantum mechanics, particles follow deterministic paths under the classical potential supplemented by a quantum potential depending on the score function of the evolving density. These non-crossing Bohmian trajectories form a continuous normalizing flow governed by the score. We parametrize the score with a neural network and minimize a self-consistent Fisher divergence between the network and the score of the resulting density. We prove that the zero-loss minimizer of this self-consistent objective recovers Schrödinger dynamics for nodeless wave functions, a condition naturally met in quantum vibrations of atoms. We demonstrate the approach on wavepacket splitting in a double-well potential and anharmonic vibrations of a Morse chain. By recasting real-time quantum dynamics as a self-consistent score-driven normalizing flow, this framework opens the time-dependent Schrödinger equation to the rapidly advancing toolkit of modern generative modeling.
基于玻姆轨迹上的分数匹配实现量子动力学模拟 / Quantum Dynamics via Score Matching on Bohmian Trajectories
本文提出一种新方法,通过神经网络学习量子系统在玻姆轨迹上的概率密度梯度(即分数函数),将量子力学中的实时演化转化为自洽的生成模型,从而高效模拟波包分裂和分子振动等复杂量子动力学过程。
源自 arXiv: 2604.25137