At the intersection of quantum computing and quantum chemistry pdf


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At the intersection of quantum computing and quantum chemistry pdf

At the intersection of quantum computing and quantum chemistry pdf : Pages 231

A dissertation presented by James Daniel Whitfield

The Department of Chemistry and Chemical Biology in partial fulfillment of the requirements for the degree of Doctor of Philosophy in the subject of Chemical Physics

Quantum chemistry is concerned with solving the Schr¨odinger 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. ( Book Page 3 )

At the intersection of quantum computing and quantum chemistry


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