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quant-ph2023
Hückel Molecular Orbital Theory on a Quantum Computer: A Scalable System-Agnostic Variational Implementation with Compact Encoding
Harshdeep Singh, Sonjoy Majumder, Sabyashachi Mishra
Hückel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated π-electronic systems. A scalable system-agnostic execution of HM…
quant-ph2023
On The Study Of Partial Qubit Hamiltonian For Efficient Molecular Simulation Using Variational Quantum Eigensolvers
Harshdeep Singh, Sabyashachi Mishra, Sonjoy Majumder
Quantum computing is being extensively used in quantum chemistry, especially in simulating simple molecules and evaluating properties like the ground state energy, dipole moment, e…