论文标题
自适应力偏置算法：偏差的新收敛结果和张量近似
Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias
论文作者
论文摘要
引入了自适应偏置力法的修改，其中自由能通过一维函数的张量产物近似。与经典算法相比，这使得可以处理更多的反应坐标。我们证明该算法定义明确，并证明了与理想化版本的算法版本的自由能的长期收敛。数值实验表明该方法能够捕获反应坐标之间的相关性。
A modification of the Adaptive Biasing Force method is introduced, in which the free energy is approximated by a sum of tensor products of one-dimensional functions. This enables to handle a larger number of reaction coordinates than the classical algorithm. We prove the algorithm is well-defined and prove the long-time convergence toward a regularized version of the free energy for an idealized version of the algorithm. Numerical experiments demonstrate that the method is able to capture correlations between reaction coordinates.
