Quantum Chemistry

Molecules are building blocks of matter. Different chemical and biological processes are essentially the interactions of different molecules to form new molecules or break older molecules. The simulations of the molecular interactions and molecular energies are at the heart of understanding different chemical and biological reactions like drug interactions, protein synthesis, and properties of substances. However, the simulations of molecules on classical computers require the solutions of quantum mechanical equations which is an exponentially hard problem if implemented using current computers. Exponentially hard problems are those that require huge computational time and memory as the number of particles (electrons, nuclei) in the molecules increases. Quantum computers are new computing machines which operate on the principles of quantum mechanics and are ideal for simulating quantum systems like molecules. Our group is working on developing efficient algorithms for simulating atomic and molecular systems on quantum computers. The developed expertise will go a long way in capacity building at LUMS for training manpower for future computing technologies and for understanding properties of molecular process with critical applications in quantum chemistry and biology.

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May 17, 2021

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