Quantum chemistry is concerned with solving the Schrödinger equation for chemically relevant systems. This is typically done by making useful and systematic approximations which form the basis for model chemistries. A primary contribution of this dissertation, is taking concrete steps toward establishing a new model chemistry based on quantum computation. Electronic energies of the system can be efficiently obtained to fixed accuracy using quantum algorithms exploiting the ability of quantum computers to efficiently simulate the time evolution of quantum systems. The quantum circuits for simulation of arbitrary electronic Hamiltonians are given using quantum bits associated with single particle basis functions. This model chemistry is applied to hydrogen molecule as a case study where all necessary quantum circuits are clearly laid out. Furthermore, our collaboration to experimentally realize a simplified version of the hydrogen molecule quantum circuit is also included in this thesis. Finally, alternatives to the gate model of quantum computation are pursued by exploring models based on the quantum adiabatic theorem and on the generalization of random walks.
|School Location:||United States -- Massachusetts|
|Source:||DAI-B 73/04, Dissertation Abstracts International|
|Subjects:||Physical chemistry, Quantum physics|
|Keywords:||Computational chemistry, Electronic energies, Quantum computing|
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