2 papers
physics.chem-ph2018
A theoretical interpretation of variance-based convergence criteria in perturbation-based theories
Xiaohui Wang, Zhaoxi Sun
In QM/MM indirect free energy simulation, QM/MM corrections can be obtained from integration of partial derivatives of alchemical Hamiltonians or from perturbation-based estimators…
math.OC2013
Multiscale Decompositions and Optimization
Xiaohui Wang
In this paper, the following type Tikhonov regularization problem will be systematically studied: [(u_t,v_t):=\argmin_{u+v=f} {|v|_X+t|u|_Y},] where is a smooth space such as a…