Hybrid Methods for Atomic‐Level Simulations Spanning Multiple–Length Scales in the Solid State

On the formation of suspended noble-metal monatomic chains

“…26 Also, the transferability of gold parameters has been tested by recovering the expected liquid gold phase. 26 Furthermore, this technique has also been used to describe the formation of suspended monatomic chains, 12,13,16,27 and the results have been validated with density-functional theory calculations. 13,16 For the molecular-dynamics simulations, we used the Verlet algorithm to integrate the equations of motion of each atom with a time step of 2 fs.…”

A Perspective on Sustainable Computational Chemistry Software Development and Integration

“…To computationally and efficiently model many important chemical and molecular processes on large length and time scales requires the seamless integration of degrees of freedom with different representations as well as external influences and environmental effects. Early efforts to couple quantum methods with classical and continuum methods have been demonstrated and reviewed , and will continue to be necessary even as variable-accuracy quantum methods begin to approach length scales that are currently associated with force-field models. As in the cases of quantum methods, it is anticipated that methodological domains will include the following: (1) regions where classical charge-transfer and polarizable response is needed, (2) regions where only polarizability (electrical or magnetic) needs to be addressed, and (3) other regions that simply required classical force fields or elastic continuum theories.…”