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Research: Mathematics of Molecular Models

Quantum-mechanical models of atomistic and molecular properties are often too expensive in many applications. Empirical models (atomistic or continuum), on the other hand, offer only a qualitative accuracy. The goal of my research is to take the best of these two worlds: to design models that are as efficient as the empirical ones while as accurate as the quantum-mechanical ones.


Interatomic Potemtials.

A significant part of my present research interests lies in interatomic potentials development.


Atomistic-to-Continuum Coupling.

Much of my past research concerned the Atomistic-to-Continuum (AtC) coupling method (also known as a quasicontinuum class of methods)—a particular form of spatial coarse-graining for crystals. [details and publications on the AtC coupling]

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