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Simulation of electronic structure Hamiltonians using quantum computers
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,
Towards quantum chemistry on a quantum computer.
The application of the latest photonic quantum computer technology to calculate properties of the smallest molecular system: the hydrogen molecule in a minimal basis is reported and the complete energy spectrum is calculated to 20 bits of precision.
Faster Quantum Chemistry Simulation on Fault-Tolerant Quantum Computers
This work proposes methods which substantially improve the performance of a particular form of simulation, ab initio quantum chemistry, on fault-tolerant quantum computers; these methods generalize readily to other quantum simulation problems.
Quantum Stochastic Walks: A Generalization of Classical Random Walks and Quantum Walks
We introduce the quantum stochastic walk (QSW), which determines the evolution of a generalized quantum-mechanical walk on a graph that obeys a quantum stochastic equation of motion. Using an
Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register.
This work uses a solid-state quantum register realized in a nitrogen-vacancy defect in diamond to compute the bond dissociation curve of the minimal basis helium hydride cation, HeH(+), with an energy uncertainty of 10(-14) hartree, which is 10 orders of magnitude below the desired chemical precision.
Operator locality in the quantum simulation of fermionic models
Simulating fermionic lattice models with qubits requires mapping fermionic degrees of freedom to qubits. The simplest method for this task, the Jordan-Wigner transformation, yields strings of Pauli
Adiabatic quantum simulators
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
Simulating chemistry using quantum computers.
This review discusses to what extent the ideas in quantum computation, now a well-established field, have been applied to chemical problems and describes algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks.
Recent developments in the PySCF program package.
The design and philosophy behind PySCF, a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows, is explained.
Bravyi-Kitaev Superfast simulation of electronic structure on a quantum computer.
The first detailed exposition of the BKSF algorithm for molecular simulation is presented and lower Trotter errors are found than the previously reported for Jordan-Wigner and Bravyi-Kitaev algorithms.