3 papers
cond-mat.mtrl-sci2005
Multiscale Modeling of Materials - Concepts and Illustration
Aditi Mallik, Keith Runge, James W. Dufty +1
The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions m…
physics.comp-ph2005
Constructing A Small Strain Potential for Multi-Scale Modeling
Aditi Mallik, Keith Runge, Hai-Ping Cheng +1
For problems relating to fracture, a consistent embedding of a quantum (QM) domain in its classical (CM) environment requires that the classical system should yield the same struct…
physics.chem-ph2004
An Application of Transfer Hamiltonian Quantum Mechanics to Multi-Scale Modeling
Aditi Mallik, Carlos E. Taylor, Keith Runge +1
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the qu…