冻结高斯近似与表面跃迁法用于混合量子-经典动力学：最少切换表面跃迁算法的数学证明
Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: A mathematical justification of fewest switches surface hopping algorithms
AI总结：
本文基于冻结高斯近似开发了表面跃迁算法，用于求解 semiclassical 矩阵薛定谔方程，提供数学依据支持最少切换表面跃迁算法。
摘要：
我们开发了一种基于冻结高斯近似的表面跃迁算法，用于求解 semiclassical 矩阵薛定谔方程，精神上受 Tully 的最少切换表面跃迁方法启发。该算法从薛定谔方程中渐近推导出来，并进行了严谨的近似误差分析。所得到的算法可以被视为 semiclassical 矩阵薛定谔方程的路径积分随机表示。我们的结果为理论和计算化学中重要的表面跃迁方法提供了数学理解，并为其带来了新的视角。
英文摘要：
We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schrödinger equations, in the spirit of Tully's fewest switches surface hopping method. The algorithm is asymptotically derived from the Schrödinger equation with rigorous approximation error analysis. The resulting algorithm can be viewed as a path integral stochastic representation of the semiclassical matrix Schrödinger equations. Our results provide mathematical understanding to and shed new light on the important class of surface hopping methods in theoretical and computational chemistry.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
