论文标题

在求解schrödinger方程中的自洽梯度样特征分解

Self-consistent Gradient-like Eigen Decomposition in Solving Schrödinger Equations

论文作者

Li, Xihan, Chen, Xiang, Tutunov, Rasul, Bou-Ammar, Haitham, Wang, Lei, Wang, Jun

论文摘要

Schrödinger方程是现代量子力学的核心。由于基础状态的精确解决方案通常是棘手的,因此标准方法将近似schrödinger方程作为非线性广义特征值问题的形式$ f(v)v =svλ$,其中$ f(v)$,即将分解的矩阵,是其自身$ k $ k $ k $ k $ small eigenvectors $ v $ v $ v $ v $ v $ v $ v $ n sefficence的函数。传统的迭代方法在很大程度上依赖于基于量子力学的域特异性启发式方法生成的高质量初始猜测。 In this work, we eliminate such a need for domain-specific heuristics by presenting a novel framework, Self-consistent Gradient-like Eigen Decomposition (SCGLED) that regards $F(V)$ as a special "online data generator", thus allows gradient-like eigendecomposition methods in streaming $k$-PCA to approach the self-consistency of the equation from scratch in an iterative way similar to online learning.有了几种关键的数值改进,Scgled对于初始猜测是强大的,没有基于量子力学的启发式术设计,并且在实施中整洁。我们的实验表明,它不仅可以简单地替换具有巨大性能优势的基于传统的启发式猜测方法(比在类似墙时的最佳基线更精确地达到25倍),而且还可以独立地找到高度精确的解决方案而没有任何传统的迭代方法。

The Schrödinger equation is at the heart of modern quantum mechanics. Since exact solutions of the ground state are typically intractable, standard approaches approximate Schrödinger equation as forms of nonlinear generalized eigenvalue problems $F(V)V = SVΛ$ in which $F(V)$, the matrix to be decomposed, is a function of its own top-$k$ smallest eigenvectors $V$, leading to a "self-consistency problem". Traditional iterative methods heavily rely on high-quality initial guesses of $V$ generated via domain-specific heuristics methods based on quantum mechanics. In this work, we eliminate such a need for domain-specific heuristics by presenting a novel framework, Self-consistent Gradient-like Eigen Decomposition (SCGLED) that regards $F(V)$ as a special "online data generator", thus allows gradient-like eigendecomposition methods in streaming $k$-PCA to approach the self-consistency of the equation from scratch in an iterative way similar to online learning. With several critical numerical improvements, SCGLED is robust to initial guesses, free of quantum-mechanism-based heuristics designs, and neat in implementation. Our experiments show that it not only can simply replace traditional heuristics-based initial guess methods with large performance advantage (achieved averagely 25x more precise than the best baseline in similar wall time), but also is capable of finding highly precise solutions independently without any traditional iterative methods.

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