… However only when they have been combined with a quantum-mechanical description of …
and to materials science. Nowadays, Quantum Mechanics (QM) based continuum models are …

… coupling approaches which combine different methods at … between continuum and
atomistic), continuum approaches begin … quantum mechanical (or ab initio) methods, atomistic …

… the methods are typically applied, namely chemistry, materials … QM: Methodological and
Computational Approaches section … the LNV approach in combination with other methods.49 A …

… quantum-mechanical-based and atomistic-based computer modelling and simulations, an
alternative and very accurate methodology, … proposed based on a combination of the nonlocal …

… Hybrid methods that combine quantum mechanical … the years has allowed the quantum
mechanical description to extend its … continuum models that are currently used in combination …

… generate different outputs when interfacial materials are varied. By … We begin, in Section 2,
by examining the continuum-… Then, in Section 3, we explore the quantum-mechanical origin of …

… this methodology to physical and chemical problems arising … relaxation technique combined
with a continuum picture, … combined quantum mechanical and molecular mechanical …

… First, many of the methodologies have been developed … hierarchical approach to high-throughput
quantum mechanical … is also being increasingly combined with DFT calculations and …

… These methods cover quantum mechanical scale, atomistic … and time scales via a combination
of various methods in a multiscale … The continuum material is often assumed to possess …

… Obviously, such an approach requires the combination of several material … methodology
presented by [126] for the multiscale analysis of heterogeneous brittle materials with continuum …