ABSTRACT
Computational modeling of quantum chemical processes in ex-
tended systems remains one of the main challenges in theoretical
chemistry. This is because modeling a system with a large number
of degrees of freedom is computationally expensive if not intractable
without applying additional approximations. Another challenge is
in increased number of reaction pathways and in necessity of con-
figurational sampling and averaging. Thus, efficient algorithms for
configurational sampling should be combined with approximations
for decreasing computational cost and scaling, such as classical force
fields and QM/MM schemes, semiempirical and density functional
methods, linear scaling techniques, and fragmentation approaches.
