论文标题
量子计算的主要反应途径
Dominant Reaction Pathways by Quantum Computing
论文作者
论文摘要
在高维坚固的能量表面中表征热激活的过渡是古典计算机的一项非常具有挑战性的任务。在这里，我们开发了一个量子退火方案来解决此问题。首先，在配置空间中查找最可能的过渡路径的任务缩小为在合适的加权图上定义的最短路径问题。接下来，将此优化问题映射到找到广义ISING模型的基态。有限尺寸的缩放分析表明，量子退火机可以有效地解决此任务。我们的方法利用了量子位的量化性质来描述不同系统配置之间的过渡。由于它不涉及任何晶格空间离散化，因此它为基于现实的全原子模型的量子计算的未来生物物理应用铺平了道路。
Characterizing thermally activated transitions in high-dimensional rugged energy surfaces is a very challenging task for classical computers. Here, we develop a quantum annealing scheme to solve this problem. First, the task of finding the most probable transition paths in configuration space is reduced to a shortest-path problem defined on a suitable weighted graph. Next, this optimization problem is mapped into finding the ground state of a generalized Ising model. A finite-size scaling analysis suggests this task may be solvable efficiently by a quantum annealing machine. Our approach leverages on the quantized nature of qubits to describe transitions between different system's configurations. Since it does not involve any lattice space discretization, it paves the way towards future biophysical applications of quantum computing based on realistic all-atom models.
