Research Projects

Quantum computation has significantly evolved from theoretical investigation to practical implementation of quantum computers in the last three decades. The fundamental aspects of quantum mechanics have led to applications in various academic domains, including quantum chemistry and material design. However, there is a need to establish synergy between the two disciplines to address computational complexity and computational costs. The convergence of quantum computation and quantum chemistry is not only a conceptual and fundamental issue but also has technological relevance. The quantum phase estimation algorithm (QPEA) was one of the first algorithms proposed to solve the Schrodinger equation for calculating a molecule's eigen spectrum. However, QPEA's large overhead in terms of qubits and gate operations necessitates fault-tolerant quantum computation, which is a distant dream. The Noisy Intermediate-Scale Quantum (NISQ) era presents promising prospects for applications of quantum chemistry in quantum computation. IBM's announcement of 127 qubit quantum computers and projection of 1000 qubit quantum computers in the next few years show promising prospects for quantum chemistry applications in quantum computation. A hybrid algorithm, Variational Quantum Eigensolver (VQE), can efficiently evaluate molecular properties by using classical resources for optimization. This results in less quantum resources compared to QPEA, making VQE an efficient algorithm for practical implementation. Benchmarking energy eigenvalues and other molecular properties for small and large molecules is proposed, leading to the simulation of chemical reactions on a quantum computer.