We employ an array of computational techniques in order to understand and predict novel physical and chemical phenomena at an atomistic scale.  As we apply the numerical techniques for scientific understanding, members of our group are involved in developing novel algorithms to tackle physical problems.  The group has expertise in and uses the following classical/quantum methods depending on scientific questions we encounter.

  1. Molecular Dynamics

  2. Ab Initio Molecular Dynamics

  3. Monte Carlo methods

  4. Density Functional Theory

  5. Quantum Monte Carlo

In addition we are involved in making computational tools more accessible to the experimental researchers and for learning theoretical methodologies through a collaboration with the Network for Computational Nanoscience.

Further details can be found by clicking below.

Algorithm Development


Computational Tools

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