Browsing by Author "Whitfield, James D."
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Adiabatic Quantum Simulators
Biamonte, J. D; Bergholm, V.; Whitfield, James D.; Fitzsimons, J.; AspuruGuzik, Alan (2011)In his famous 1981 talk, Feynman proposed that unlike classical computers, which would presumably experience an exponential slowdown when simulating quantum phenomena, a universal quantum simulator would not. An ideal ... 
Computational complexity in electronic structure
Whitfield, James; Love, Peter; AspuruGuzik, Alan (Royal Society of Chemistry, 2013)In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are ... 
Computational Complexity of TimeDependent Density Functional Theory
Whitfield, J; Yung, MH; Tempel, David Gabriel; Boixo, S; AspuruGuzik, Alan (IOP Publishing, 2014)Timedependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical manybody problems in physics and chemistry. The mathematical foundations of TDDFT are established through the ... 
Quantum Computing for Molecular Energy Simulations
Whitfield, James D.; Biamonte, Jacob; AspuruGuzik, Alan (2010)Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally ... 
Quantum Stochastic Walks: A Generalization of Classical Random Walks and Quantum Walks
Whitfield, James D.; RodríguezRosario, César A.; AspuruGuzik, Alan (American Physical Society, 2010)We introduce the quantum stochastic walk (QSW), which determines the evolution of a generalized quantummechanical walk on a graph that obeys a quantum stochastic equation of motion. Using an axiomatic approach, we specify ... 
Simulating Chemistry Using Quantum Computers
Kassal, Ivan; Whitfield, James D.; PerdomoOrtiz, Alejandro; Yung, ManHong; AspuruGuzik, Alan (Annual Reviews, 2011)The difficulty of simulating quantum systems, wellknown to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum ... 
Simulation of Classical Thermal States on a Quantum Computer: A Transfer Matrix Approach
Yung, ManHong; Nagaj, Daniel; Whitfield, James D.; AspuruGuzik, Alan (2010)We present a hybrid quantumclassical algorithm to simulate thermal states of a classical Hamiltonians on a quantum computer. Our scheme employs a sequence of locally controlled rotations, building up the desired state by ... 
Towards Quantum Chemistry on a Quantum Computer
Lanyon, B. P.; Whitfield, James Daniel; Gillett, G. G.; Goggin, M. E.; Almeida, M. P.; Kassal, Ivan; Biamonte, J. D.; Mohseni, Masoud; Powell, B. J.; Barbieri, M.; AspuruGuzik, Alan; White, Andrew G. (Nature Publishing Group, 2010)Exact firstprinciples calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically ...