Research Projects

Folder containing research project pages

Quantum Chemistry on the GPU

This is a secondary project focussed on programming correlation methods on the graphics processing unit using the NVIDIA CUDA interface. Currently work is being done on programming MP2 using a naive parallel integral direct algorithm. Extensions to this project are numerous, including evaluation of CCD and RI-MP2 energies.

Alkali Trimers

The study of both accurate potential energy surfaces and many-body effects of single and mixed species alkali trimers is an ongoing project here at UCONN. We study the interactions of bound diatoms-free atom interactions at both close-range and long-range regions using extensive treatments of the correlation energy. We also investigate core-valence correlation and other many-body effects within the alkali trimer system.

Alkaline Earth Dimers

We perform accurate ab-initio calculations to compute the Potential Energy Surface (PES) of both neutral and ionic alkaline earth dimers. We are trying to carefully analyze the long range behavior of the ionic samples, by doing a Full Configuration Interaction (FCI) calculation with an effective-core potential. Several corrections including the effects of counterpoise have been taken into account to make the description as accurate as possible. We have been successfully able to explain the long range barriers and wells in the PES of ground state ionic dimers. Not only are these curves important to Quantum Chemistry but would also serve as nice hunting grounds for scattering problems.

Atomic and Diatomic van der Waal Coefficients

An ongoing project is the evaluation of ab initio van der Waal coefficients for the long range problem. We primarily study the interaction diatomic molecules in the long-range regime. This is done by the sum over states of the first and second order expansions of the inter-molecular multi-pole interaction operator. Through this can evaluate electro-static, induction and dispersion coefficients. Current work has successfully used CIS and TD-DFT for the evaluation of the multi-pole transition moments of homo-nuclear diatoms. Future work will include the evaluation of homo and heteronuclear diatomics as well as the evaluation of EOM-CCSD as a method of calculation multi-pole transition moments

A Test Page

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